3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C12H13N5OS — CID 4181893

IUPAC3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2Cc2ccco2)nn1C
InChIInChI=1S/C12H13N5OS/c1-8-6-10(15-16(8)2)11-13-14-12(19)17(11)7-9-4-3-5-18-9/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeySLYVNYDVFIWUPA-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.29
Rot. Bonds3

About 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4181893) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4181893
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2Cc2ccco2)nn1C
InChIInChI=1S/C12H13N5OS/c1-8-6-10(15-16(8)2)11-13-14-12(19)17(11)7-9-4-3-5-18-9/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeySLYVNYDVFIWUPA-UHFFFAOYSA-N
XLogP2.29
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-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

Related Compounds

4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890193
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891152
1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842824
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(((2-furanylmethyl)amino)thioxomethyl)hydrazide
CID 842829
5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 997053
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 3556417
3-(2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 5069474
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide
CID 1298560
2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide
CID 9549680
4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891139
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 752864
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842959

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 4181893) is 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2Cc2ccco2)nn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SLYVNYDVFIWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-8-6-10(15-16(8)2)11-13-14-12(19)17(11)7-9-4-3-5-18-9/h3-6H,7H2,1-2H3,(H,14,19).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 275.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4181893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).