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

C17H17N5OS — CID 854427

IUPACN-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1
InChIInChI=1S/C17H17N5OS/c1-11-3-4-14(12(2)9-11)19-15(23)10-24-17-20-16(21-22-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyLJDILBOTHQCQQN-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.21
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 854427) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID854427
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1
InChIInChI=1S/C17H17N5OS/c1-11-3-4-14(12(2)9-11)19-15(23)10-24-17-20-16(21-22-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyLJDILBOTHQCQQN-UHFFFAOYSA-N
XLogP3.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 854427) is N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LJDILBOTHQCQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-3-4-14(12(2)9-11)19-15(23)10-24-17-20-16(21-22-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 339.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 854427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).