3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione

C14H18ClN3OS — CID 86612097

IUPAC3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C14H18ClN3OS/c1-3-9(2)8-18-13(16-17-14(18)20)12(19)10-6-4-5-7-11(10)15/h4-7,9,12,19H,3,8H2,1-2H3,(H,17,20)
InChIKeyLZECVARMEUVYJI-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.72
Rot. Bonds5

About 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 86612097) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
PubChem CID86612097
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C14H18ClN3OS/c1-3-9(2)8-18-13(16-17-14(18)20)12(19)10-6-4-5-7-11(10)15/h4-7,9,12,19H,3,8H2,1-2H3,(H,17,20)
InChIKeyLZECVARMEUVYJI-UHFFFAOYSA-N
XLogP3.72
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione (CID 86612097) is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione is CCC(C)Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LZECVARMEUVYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-9(2)8-18-13(16-17-14(18)20)12(19)10-6-4-5-7-11(10)15/h4-7,9,12,19H,3,8H2,1-2H3,(H,17,20).
What are the key properties of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.84 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylbutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 86612097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).