2-((5-(Pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid

HCID 715401

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Basic information

CAS: 6612-18-6
Standard SMILES: O=C(O)CSc1n[nH]c(-c2ccncc2)n1
InChIKey: GBXQYKGZCGJCIL-UHFFFAOYSA-N
Molecular formula: C9H8N4O2S
Average molar mass: 236.25 g/mol
Monoisotopic mass: 236.03679668

Names & identifiers

Preferred name: 2-((5-(Pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
IUPAC: 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Names & synonyms

3652-29-72-((5-(Pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid{[5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid6612-18-6(5-Pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acidDTXSID10984605SBB098592STK927320AKOS002344742CCG-109719((5-pyridin-4-yl-4h-1,2,4-triazol-3-yl)thio)acetic acid

Show more names

2-(5-(4-pyridyl)-4H-1,2,4-triazol-3-ylthio)acetic acid(5-pyridin-4-yl-4 h-[1,2,4]triazol-3-ylsulfanyl)-acetic acid{[3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetic acid2-((5-(Pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)aceticacid2-([5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl)acetic acid2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid2-[[5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acidAcetic acid, [[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-

Database identifiers

CAS: 6612-18-6
PubChem CID: 715401
DTXSID: DTXSID10984605

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 117 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 248

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