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

C12H13N5O2S — CID 3291531

IUPAC4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H13N5O2S/c1-17-7-14-16-12(17)20-6-10(18)15-9-4-2-8(3-5-9)11(13)19/h2-5,7H,6H2,1H3,(H2,13,19)(H,15,18)
InChIKeyNNQCKJQBJYSJSN-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.64
Rot. Bonds5

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

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 3291531) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID3291531
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H13N5O2S/c1-17-7-14-16-12(17)20-6-10(18)15-9-4-2-8(3-5-9)11(13)19/h2-5,7H,6H2,1H3,(H2,13,19)(H,15,18)
InChIKeyNNQCKJQBJYSJSN-UHFFFAOYSA-N
XLogP0.64
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 3291531) is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cn1cnnc1SCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is NNQCKJQBJYSJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-17-7-14-16-12(17)20-6-10(18)15-9-4-2-8(3-5-9)11(13)19/h2-5,7H,6H2,1H3,(H2,13,19)(H,15,18).
What are the key properties of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 291.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 3291531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).