Methyl 4-[[2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

HCID 1027296

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Basic information

CAS: 6467-13-6
Standard SMILES: COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(N)cc3)n2C)cc1
InChIKey: FYBPKGSUJGMRCZ-UHFFFAOYSA-N
Molecular formula: C19H19N5O3S
Average molar mass: 397.5 g/mol
Monoisotopic mass: 397.12086066

Names & identifiers

Preferred name: Methyl 4-[[2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
IUPAC: methyl 4-[[2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Names & synonyms

6467-13-6AN-988/37365058methyl 4-[[2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoateDTXSID00359863METHYL 4-(2-{[5-(4-AMINOPHENYL)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETAMIDO)BENZOATEmethyl 4-[({[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate

Database identifiers

CAS: 6467-13-6
PubChem CID: 1027296
DTXSID: DTXSID00359863

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 137 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 536

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