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

C18H15ClN4O2S — CID 2208929

IUPACN-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-11(24)12-4-8-15(9-5-12)20-16(25)10-26-18-21-17(22-23-18)13-2-6-14(19)7-3-13/h2-9H,10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyTUSQVXUYGDTCJE-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.06
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2208929) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2208929
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC NameN-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-11(24)12-4-8-15(9-5-12)20-16(25)10-26-18-21-17(22-23-18)13-2-6-14(19)7-3-13/h2-9H,10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyTUSQVXUYGDTCJE-UHFFFAOYSA-N
XLogP4.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2208929) is N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TUSQVXUYGDTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-11(24)12-4-8-15(9-5-12)20-16(25)10-26-18-21-17(22-23-18)13-2-6-14(19)7-3-13/h2-9H,10H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 386.86 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2208929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).