N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15N5O2S — CID 861930

IUPACN-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C13H15N5O2S/c1-9(19)15-10-3-5-11(6-4-10)16-12(20)7-21-13-17-14-8-18(13)2/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyIMIBVNYHXMFABX-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.50
Rot. Bonds5

About N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 861930) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID861930
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC NameN-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C13H15N5O2S/c1-9(19)15-10-3-5-11(6-4-10)16-12(20)7-21-13-17-14-8-18(13)2/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyIMIBVNYHXMFABX-UHFFFAOYSA-N
XLogP1.50
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 861930) is N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IMIBVNYHXMFABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-9(19)15-10-3-5-11(6-4-10)16-12(20)7-21-13-17-14-8-18(13)2/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 861930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).