2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

C16H16N4OS — CID 40709598

IUPAC2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(SCC(=O)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C16H16N4OS/c1-12-5-7-13(8-6-12)22-11-16(21)17-10-15-19-18-14-4-2-3-9-20(14)15/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyKFZYWYYMWRUHBO-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.45
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (PubChem CID 40709598) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
PubChem CID40709598
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(SCC(=O)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C16H16N4OS/c1-12-5-7-13(8-6-12)22-11-16(21)17-10-15-19-18-14-4-2-3-9-20(14)15/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyKFZYWYYMWRUHBO-UHFFFAOYSA-N
XLogP2.45
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021117
3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 46448914
2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021035
(3R)-3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 27840794
2-(4-fluorophenyl)sulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51252037
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
3-[(4-methylphenyl)sulfonylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9021108
(E)-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 17439947
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 51181909
1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215691
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 18775377
2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 92519341

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (CID 40709598) is 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is Cc1ccc(SCC(=O)NCc2nnc3ccccn23)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The InChIKey is KFZYWYYMWRUHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12-5-7-13(8-6-12)22-11-16(21)17-10-15-19-18-14-4-2-3-9-20(14)15/h2-9H,10-11H2,1H3,(H,17,21).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide has a molecular weight of 312.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 40709598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).