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

C11H13N5OS — CID 853336

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C11H13N5OS/c1-7-2-4-8(5-3-7)13-9(17)6-18-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)
InChIKeyFDNBGKVKBVXPGS-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.43
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 853336) 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-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID853336
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C11H13N5OS/c1-7-2-4-8(5-3-7)13-9(17)6-18-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)
InChIKeyFDNBGKVKBVXPGS-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 53
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-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide (CID 853336) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is FDNBGKVKBVXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-7-2-4-8(5-3-7)13-9(17)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 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 263.33 g/mol, XLogP of 1.43, 4 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 853336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).