4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C16H17N3S2 — CID 843897

IUPAC4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3csc(C(C)C)c3)n[nH]c2=S)c1
InChIInChI=1S/C16H17N3S2/c1-10(2)14-8-12(9-21-14)15-17-18-16(20)19(15)13-6-4-5-11(3)7-13/h4-10H,1-3H3,(H,18,20)
InChIKeyJMYWQTYBHNGTSJ-UHFFFAOYSA-N
MW315.47 g/mol
LogP5.09
Rot. Bonds3

About 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843897) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843897
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3csc(C(C)C)c3)n[nH]c2=S)c1
InChIInChI=1S/C16H17N3S2/c1-10(2)14-8-12(9-21-14)15-17-18-16(20)19(15)13-6-4-5-11(3)7-13/h4-10H,1-3H3,(H,18,20)
InChIKeyJMYWQTYBHNGTSJ-UHFFFAOYSA-N
XLogP5.09
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843897) is 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(-c3csc(C(C)C)c3)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JMYWQTYBHNGTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-10(2)14-8-12(9-21-14)15-17-18-16(20)19(15)13-6-4-5-11(3)7-13/h4-10H,1-3H3,(H,18,20).
What are the key properties of 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.47 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).