1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one

HCID 81431CAS 6969-71-7

기본 정보

표준 SMILES: O=c1[nH]nc2ccccn12
InChIKey: LJRXNXBFJXXRNQ-UHFFFAOYSA-N
분자식: C6H5N3O
평균 분자량: 135.12 g/mol
단동위원소 질량: 135.04326178

이름 및 식별자

우선 이름: 1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one
IUPAC: 2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
영어명: 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one
분자식: C6H5N3O
분자량: 135.12

이름 및 동의어

6969-71-71,2,4-Triazolo[4,3-a]pyridin-3(2H)-one1,2,4-Triazolo(4,3-a)pyridin-3(2H)-oneJ5EWP6L1VAEINECS 230-191-8NSC-68462DTXSID70219980NSC 68462EC 230-191-83-Hydroxytriazolo[4,3-a]pyridineTRIAZOLOPYRIDINONE [USP IMPURITY]3-HYDROXYTRIAZOLO(4,3-A)PYRIDINE

이름 더 보기

1,2,4-TRIAZOLO-[4,3-A]PYRIDINE-3(2H)-ONEPyridotriazolonePyridyltriazolonePyridinotriazoloneTriazolo PyridinonePyridine Triazolone1,2,4-Triazolo[4,3-aPyridine triadiMefon

TRIAZOLOPYRIDINONE (USP IMPURITY)RefChem:410993DTXCID20142471230-191-8TRIAZOLOPYRIDINONE[1,2,4]Triazolo[4,3-a]pyridin-3(2H)-one2H-[1,2,4]triazolo[4,3-a]pyridin-3-one[1,2,4]triazolo[4,3-a]pyridin-3-ol

데이터베이스 식별자

CAS: 6969-71-7
PubChem CID: 81431
DTXSID: DTXSID70219980
UNII: J5EWP6L1VA
EC Number: 230-191-8
Nikkaji: J101.181B

물성

구조 계산 물성

XLogP: 0
극성 표면적: 44.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 264

실험 및 물리화학적 성질

Exact Mass135.043261791

Molecular Weight135.12

Monoisotopic Mass135.043261791

Compound Is CanonicalizedYes

물리화학적 성질

녹는점: 231 °C · 231°C
밀도: 1.51 · 1.51±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO (약간 용해됨), 메탄올(약간 용해됨,가열, 초음파 처리)
산도 계수 (pKa): 7.86 · 7.86±0.20(Predicted)
물리적 상태: 고체
색상: 밝은 갈색에서 갈색까지
BRN: 607433 · 607433
안정성: 감광성
InChI: InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
InChIKey: LJRXNXBFJXXRNQ-UHFFFAOYSA-N
SMILES: C12=NNC(=O)N1C=CC=C2
LogP: 0.113 · 0.113

화학적 성질

Beige Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 8.5% (7 of 82) of reports.

Warning

H315 (69.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 82 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10791

Hazard Classes and CategoriesSkin Irrit. 2 (69.5%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one was used to prepare a congener of Trazodone (T718500) which was found to be a potent and selective inhibitor of synaptosomal uptake of 5-hydroxytryptamine.