3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide

C11H13N5OS — CID 20597401

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C11H13N5OS/c1-13-9(17)8-4-2-3-7(5-8)6-18-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)
InChIKeyHETWSYYKTLNVFB-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.04
Rot. Bonds4

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide (PubChem CID 20597401) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
PubChem CID20597401
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C11H13N5OS/c1-13-9(17)8-4-2-3-7(5-8)6-18-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)
InChIKeyHETWSYYKTLNVFB-UHFFFAOYSA-N
XLogP1.04
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 20597395
N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 166334982
N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide
CID 18007817
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698612
3-(pyrimidin-2-ylsulfanylmethyl)benzohydrazide
CID 63581182
methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352433
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55861309
3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708318
3-ethyl-N-methylbenzamide
CID 59115297

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide (CID 20597401) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide is CNC(=O)c1cccc(CSc2n[nH]c(N)n2)c1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide?
The InChIKey is HETWSYYKTLNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-13-9(17)8-4-2-3-7(5-8)6-18-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide has a molecular weight of 263.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 20597401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).