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

C12H12BrN5OS — CID 997053

IUPAC3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(Br)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C
InChIInChI=1S/C12H12BrN5OS/c1-7-9(13)10(16-17(7)2)11-14-15-12(20)18(11)6-8-4-3-5-19-8/h3-5H,6H2,1-2H3,(H,15,20)
InChIKeyPRCIPJYATKXWLA-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.05
Rot. Bonds3

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

3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 997053) has the molecular formula C12H12BrN5OS and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID997053
Molecular FormulaC12H12BrN5OS
Molecular Weight354.23 g/mol
Exact Mass352.99
IUPAC Name3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(Br)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C
InChIInChI=1S/C12H12BrN5OS/c1-7-9(13)10(16-17(7)2)11-14-15-12(20)18(11)6-8-4-3-5-19-8/h3-5H,6H2,1-2H3,(H,15,20)
InChIKeyPRCIPJYATKXWLA-UHFFFAOYSA-N
XLogP3.05
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.05
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'}

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Related Compounds

1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(((2-furanylmethyl)amino)thioxomethyl)hydrazide
CID 842829
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
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 752864
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4181893
1-[(2,5-Dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842967
5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 5091028
1-(Furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334189
1-[3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea
CID 20176657
1-[3-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea
CID 20176823
1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea
CID 972141

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 997053) is 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Cc1c(Br)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C.
What is the InChIKey of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PRCIPJYATKXWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5OS/c1-7-9(13)10(16-17(7)2)11-14-15-12(20)18(11)6-8-4-3-5-19-8/h3-5H,6H2,1-2H3,(H,15,20).
What are the key properties of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 997053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).