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

C17H18N6OS — CID 134028629

IUPAC2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccccn2)n1N)c1ccccc1
InChIInChI=1S/C17H18N6OS/c1-12(13-7-3-2-4-8-13)20-15(24)11-25-17-22-21-16(23(17)18)14-9-5-6-10-19-14/h2-10,12H,11,18H2,1H3,(H,20,24)
InChIKeyCPPBSHHXEYJEQL-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.02
Rot. Bonds6

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

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 134028629) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID134028629
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccccn2)n1N)c1ccccc1
InChIInChI=1S/C17H18N6OS/c1-12(13-7-3-2-4-8-13)20-15(24)11-25-17-22-21-16(23(17)18)14-9-5-6-10-19-14/h2-10,12H,11,18H2,1H3,(H,20,24)
InChIKeyCPPBSHHXEYJEQL-UHFFFAOYSA-N
XLogP2.02
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654356
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7579785
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7579777
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654357
N-[(1R)-1-phenylethyl]-2-pyridin-2-ylsulfanylacetamide
CID 684786
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7579800
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 1456235
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide (CID 134028629) is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nnc(-c2ccccn2)n1N)c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is CPPBSHHXEYJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-12(13-7-3-2-4-8-13)20-15(24)11-25-17-22-21-16(23(17)18)14-9-5-6-10-19-14/h2-10,12H,11,18H2,1H3,(H,20,24).
What are the key properties of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 134028629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).