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

C20H22N4OS2 — CID 24548158

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C20H22N4OS2/c1-3-10-23(14-17-8-5-12-27-17)18(25)9-11-24-19(21-22-20(24)26)16-7-4-6-15(2)13-16/h3-8,12-13H,1,9-11,14H2,2H3,(H,22,26)
InChIKeyMRPTYAQYDHFJRE-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.58
Rot. Bonds8

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

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 24548158) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID24548158
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C20H22N4OS2/c1-3-10-23(14-17-8-5-12-27-17)18(25)9-11-24-19(21-22-20(24)26)16-7-4-6-15(2)13-16/h3-8,12-13H,1,9-11,14H2,2H3,(H,22,26)
InChIKeyMRPTYAQYDHFJRE-UHFFFAOYSA-N
XLogP4.58
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide (CID 24548158) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide is C=CCN(Cc1cccs1)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is MRPTYAQYDHFJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-10-23(14-17-8-5-12-27-17)18(25)9-11-24-19(21-22-20(24)26)16-7-4-6-15(2)13-16/h3-8,12-13H,1,9-11,14H2,2H3,(H,22,26).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 398.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 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-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 24548158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).