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

C17H17N5OS — CID 35035254

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C17H17N5OS/c1-12-5-7-13(8-6-12)16-20-21-17(24)22(16)11-9-15(23)19-14-4-2-3-10-18-14/h2-8,10H,9,11H2,1H3,(H,21,24)(H,18,19,23)
InChIKeyLADXFTVJJBEHHR-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.34
Rot. Bonds5

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide (PubChem CID 35035254) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
PubChem CID35035254
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C17H17N5OS/c1-12-5-7-13(8-6-12)16-20-21-17(24)22(16)11-9-15(23)19-14-4-2-3-10-18-14/h2-8,10H,9,11H2,1H3,(H,21,24)(H,18,19,23)
InChIKeyLADXFTVJJBEHHR-UHFFFAOYSA-N
XLogP3.34
TPSA75.60 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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 52719541
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 56549043
N-[4-(cyanomethyl)phenyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520457
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46651797
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide (CID 35035254) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is LADXFTVJJBEHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-5-7-13(8-6-12)16-20-21-17(24)22(16)11-9-15(23)19-14-4-2-3-10-18-14/h2-8,10H,9,11H2,1H3,(H,21,24)(H,18,19,23).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 339.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 35035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).