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

C19H18N6OS2 — CID 52719541

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C19H18N6OS2/c1-12-4-6-13(7-5-12)18-23-24-19(27)25(18)9-8-17(26)20-16-11-14(21-22-16)15-3-2-10-28-15/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H2,20,21,22,26)
InChIKeyJGAQXTLPCFMSIX-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.40
Rot. Bonds6

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide (PubChem CID 52719541) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
PubChem CID52719541
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C19H18N6OS2/c1-12-4-6-13(7-5-12)18-23-24-19(27)25(18)9-8-17(26)20-16-11-14(21-22-16)15-3-2-10-28-15/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H2,20,21,22,26)
InChIKeyJGAQXTLPCFMSIX-UHFFFAOYSA-N
XLogP4.40
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
The IUPAC name of 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) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(-c3cccs3)[nH]n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
The InChIKey is JGAQXTLPCFMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-12-4-6-13(7-5-12)18-23-24-19(27)25(18)9-8-17(26)20-16-11-14(21-22-16)15-3-2-10-28-15/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H2,20,21,22,26).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide has a molecular weight of 410.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide is sourced from PubChem (CID 52719541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).