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

C11H13N5OS — CID 2343301

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N5OS/c12-10-14-11(16-15-10)18-7-9(17)13-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H3,12,14,15,16)
InChIKeyNKIXQGDSVFFUKG-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.80
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide (PubChem CID 2343301) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
PubChem CID2343301
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N5OS/c12-10-14-11(16-15-10)18-7-9(17)13-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H3,12,14,15,16)
InChIKeyNKIXQGDSVFFUKG-UHFFFAOYSA-N
XLogP0.80
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1H-1,2,4-Triazol-3-amine, 5-(methylthio)-N-(phenylmethyl)-
CID 834424
N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2365086
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
CID 2375395
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410322
N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410369
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4058851
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4688103
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17395720
N-tert-Butyl-2-[4-(4-methyl-benzylamino)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645178
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 649287
2-(4-Benzylamino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 653197
N-benzyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767927

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide (CID 2343301) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide is Nc1nc(SCC(=O)NCc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The InChIKey is NKIXQGDSVFFUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c12-10-14-11(16-15-10)18-7-9(17)13-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H3,12,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide has a molecular weight of 263.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 2343301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).