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

C13H16ClN3OS — CID 11437965

IUPAC3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-8(2)7-17-12(15-16-13(17)19)11(18)9-5-3-4-6-10(9)14/h3-6,8,11,18H,7H2,1-2H3,(H,16,19)
InChIKeyXGIGFURMUCHZRO-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.33
Rot. Bonds4

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

3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11437965) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID11437965
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-8(2)7-17-12(15-16-13(17)19)11(18)9-5-3-4-6-10(9)14/h3-6,8,11,18H,7H2,1-2H3,(H,16,19)
InChIKeyXGIGFURMUCHZRO-UHFFFAOYSA-N
XLogP3.33
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.33
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-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 11437965) is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XGIGFURMUCHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)7-17-12(15-16-13(17)19)11(18)9-5-3-4-6-10(9)14/h3-6,8,11,18H,7H2,1-2H3,(H,16,19).
What are the key properties of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)-hydroxymethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.81 g/mol, XLogP of 3.33, 4 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-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11437965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).