4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C14H19N3S — CID 64597595

IUPAC4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(C)Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H19N3S/c1-10(2)11(3)9-17-13(15-16-14(17)18)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,18)
InChIKeyOKTDHYOVWRMQDQ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.90
Rot. Bonds4

About 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 64597595) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID64597595
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(C)Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H19N3S/c1-10(2)11(3)9-17-13(15-16-14(17)18)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,18)
InChIKeyOKTDHYOVWRMQDQ-UHFFFAOYSA-N
XLogP3.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 64597595) is 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CC(C)C(C)Cn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OKTDHYOVWRMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10(2)11(3)9-17-13(15-16-14(17)18)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,18).
What are the key properties of 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64597595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).