3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide

C18H19N5OS — CID 24538457

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccnc2)c1
InChIInChI=1S/C18H19N5OS/c1-13-4-2-6-15(10-13)17-21-22-18(25)23(17)9-7-16(24)20-12-14-5-3-8-19-11-14/h2-6,8,10-11H,7,9,12H2,1H3,(H,20,24)(H,22,25)
InChIKeyAFJRSLMBBDMNTP-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.02
Rot. Bonds6

About 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 24538457) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID24538457
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccnc2)c1
InChIInChI=1S/C18H19N5OS/c1-13-4-2-6-15(10-13)17-21-22-18(25)23(17)9-7-16(24)20-12-14-5-3-8-19-11-14/h2-6,8,10-11H,7,9,12H2,1H3,(H,20,24)(H,22,25)
InChIKeyAFJRSLMBBDMNTP-UHFFFAOYSA-N
XLogP3.02
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 24538457) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccnc2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is AFJRSLMBBDMNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-13-4-2-6-15(10-13)17-21-22-18(25)23(17)9-7-16(24)20-12-14-5-3-8-19-11-14/h2-6,8,10-11H,7,9,12H2,1H3,(H,20,24)(H,22,25).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 353.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 24538457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).