3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 155775143

IUPAC3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-n2c(CCCO)n[nH]c2=S)cc(C)c1C
InChIInChI=1S/C14H19N3OS/c1-9-7-12(8-10(2)11(9)3)17-13(5-4-6-18)15-16-14(17)19/h7-8,18H,4-6H2,1-3H3,(H,16,19)
InChIKeyULKPRWDUJDCWTR-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.78
Rot. Bonds4

About 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione

3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 155775143) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID155775143
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-n2c(CCCO)n[nH]c2=S)cc(C)c1C
InChIInChI=1S/C14H19N3OS/c1-9-7-12(8-10(2)11(9)3)17-13(5-4-6-18)15-16-14(17)19/h7-8,18H,4-6H2,1-3H3,(H,16,19)
InChIKeyULKPRWDUJDCWTR-UHFFFAOYSA-N
XLogP2.78
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.78
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-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 155775143) is 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(-n2c(CCCO)n[nH]c2=S)cc(C)c1C.
What is the InChIKey of 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ULKPRWDUJDCWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-7-12(8-10(2)11(9)3)17-13(5-4-6-18)15-16-14(17)19/h7-8,18H,4-6H2,1-3H3,(H,16,19).
What are the key properties of 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155775143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).