N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15ClN4OS — CID 864672

IUPACN-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4OS/c1-3-18-9(2)16-17-13(18)20-8-12(19)15-11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKeyPBEUYCQQFCDEMS-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.99
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 864672) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID864672
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameN-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4OS/c1-3-18-9(2)16-17-13(18)20-8-12(19)15-11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKeyPBEUYCQQFCDEMS-UHFFFAOYSA-N
XLogP2.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 864672) is N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PBEUYCQQFCDEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-3-18-9(2)16-17-13(18)20-8-12(19)15-11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3,(H,15,19).
What are the key properties of N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 310.81 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 864672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).