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

C12H15N5OS — CID 2375395

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C12H15N5OS/c1-17(7-9-5-3-2-4-6-9)10(18)8-19-12-14-11(13)15-16-12/h2-6H,7-8H2,1H3,(H3,13,14,15,16)
InChIKeyPLNCFHQVXZFNCA-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.14
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide (PubChem CID 2375395) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
PubChem CID2375395
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C12H15N5OS/c1-17(7-9-5-3-2-4-6-9)10(18)8-19-12-14-11(13)15-16-12/h2-6H,7-8H2,1H3,(H3,13,14,15,16)
InChIKeyPLNCFHQVXZFNCA-UHFFFAOYSA-N
XLogP1.14
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide (CID 2375395) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide?
The InChIKey is PLNCFHQVXZFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-17(7-9-5-3-2-4-6-9)10(18)8-19-12-14-11(13)15-16-12/h2-6H,7-8H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide has a molecular weight of 277.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 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-benzyl-N-methylacetamide is sourced from PubChem (CID 2375395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).