2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide

C18H20N6OS — CID 66522001

IUPAC2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cccnc2)nnc1-c1cccnc1
InChIInChI=1S/C18H20N6OS/c1-13(2)11-24-17(14-5-3-7-19-9-14)22-23-18(24)26-12-16(25)21-15-6-4-8-20-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,25)
InChIKeyPBOZJKWRLQANNH-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.12
Rot. Bonds7

About 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide

2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide (PubChem CID 66522001) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
PubChem CID66522001
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cccnc2)nnc1-c1cccnc1
InChIInChI=1S/C18H20N6OS/c1-13(2)11-24-17(14-5-3-7-19-9-14)22-23-18(24)26-12-16(25)21-15-6-4-8-20-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,25)
InChIKeyPBOZJKWRLQANNH-UHFFFAOYSA-N
XLogP3.12
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521864
N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25238991
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28699178
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459
N-(3,5-dimethylphenyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1455136
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethynylphenyl)acetamide
CID 126626347
(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 39819213

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide (CID 66522001) is 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide is CC(C)Cn1c(SCC(=O)Nc2cccnc2)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide?
The InChIKey is PBOZJKWRLQANNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-13(2)11-24-17(14-5-3-7-19-9-14)22-23-18(24)26-12-16(25)21-15-6-4-8-20-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,25).
What are the key properties of 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide?
2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide has a molecular weight of 368.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 66522001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).