8-((3-(Hydroxy(oxido)amino)-1H-1,2,4-triazol-1-yl)sulfonyl)quinoline

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Basic information

CAS: 77244-88-3
Standard SMILES: O=[N+]([O-])c1ncn(S(=O)(=O)c2cccc3cccnc23)n1
InChIKey: VFMMVUDTWOVVTC-UHFFFAOYSA-N
Molecular formula: C11H7N5O4S
Average molar mass: 305.27 g/mol
Monoisotopic mass: 305.0218749

Names & identifiers

Preferred name: 8-((3-(Hydroxy(oxido)amino)-1H-1,2,4-triazol-1-yl)sulfonyl)quinoline
IUPAC: 8-[(3-nitro-1,2,4-triazol-1-yl)sulfonyl]quinoline
English name: 3-Nitro-1-(8-quinolylsulfonyl)-1H-1,2,4-triazole
Molecular formula: C11H7N5O4S
Molecular weight: 305.27

Names & synonyms

77244-88-38-((3-(Hydroxy(oxido)amino)-1H-1,2,4-triazol-1-yl)sulfonyl)quinoline8-((3-Nitro-1H-1,2,4-triazol-1-yl)sulfonyl)quinolineNSC683534VU75CXM2GENSC-6835348-[(3-nitro-1h-1,2,4-triazol-1-yl)sulfonyl]quinoline8-[(3-nitro-1,2,4-triazol-1-yl)sulfonyl]quinolineNSC 683534UNII-VU75CXM2GESCHEMBL4340669SCHEMBL29352125

Show more names

QSNT8-Chinolinsulfonsaeure-(3-nitro-1,2,4-triazolid)3-Nitro-1-(8-quinolylsulfonyl)-1H-1,2,4-triazole1-(8-Quinolinesulfonyl)-3-nitro-1H-1,2,4-triazole

DTXSID20227979AKOS024373603ST510124543-nitro-1-(8-quinolylsulfonyl)-1,2,4-triazole8-(3-Nitro-1H-1,2,4-triazole-1-sulfonyl)quinoline1-(8-Quinolinesulfonyl)-3-nitro-1H-1,2,4-triazole, 98%Quinoline, 8-[(3-nitro-1H-1,2,4-triazol-1-yl)sulfonyl]-

Database identifiers

CAS: 77244-88-3
PubChem CID: 388545
DTXSID: DTXSID20227979
UNII: VU75CXM2GE

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 132 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 502

Physicochemical properties

Melting point: 215 · 215-217°C (dec.)
InChI: 1S/C11H7N5O4S/c17-16(18)11-13-7-15(14-11)21(19,20)9-5-1-3-8-4-2-6-12-10(8)9/h1-7H
InChIKey: VFMMVUDTWOVVTC-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ncn(n1)S(=O)(=O)c2cccc3cccnc23
FDA UNII: 75 CXM2GE · VU75CXM2GE
UNSPSC Code: 41100000 · 41100000

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Compound notes

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