4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C17H15N5O2S — CID 2097090

IUPAC4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C17H15N5O2S/c18-16(24)12-6-8-13(9-7-12)20-15(23)10-25-17-21-19-11-22(17)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,18,24)(H,20,23)
InChIKeyIFARSHLNVNXURS-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.10
Rot. Bonds6

About 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 2097090) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID2097090
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C17H15N5O2S/c18-16(24)12-6-8-13(9-7-12)20-15(23)10-25-17-21-19-11-22(17)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,18,24)(H,20,23)
InChIKeyIFARSHLNVNXURS-UHFFFAOYSA-N
XLogP2.10
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 779646
N-(4-acetylphenyl)-4-(1H-tetrazol-1-yl)benzamide
CID 864758
N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6460430
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
N-(4-methylphenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzamide
CID 851613
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3658453
4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)-3-methylbenzamide
CID 15956702
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide
CID 62705159
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide
CID 70690527
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide
CID 70696768

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 2097090) is 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is IFARSHLNVNXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c18-16(24)12-6-8-13(9-7-12)20-15(23)10-25-17-21-19-11-22(17)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,18,24)(H,20,23).
What are the key properties of 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 353.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2097090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).