4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

C12H13N3OS — CID 113300260

IUPAC4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C12H13N3OS/c16-10(8-4-2-1-3-5-8)11-13-14-12(17)15(11)9-6-7-9/h1-5,9-10,16H,6-7H2,(H,14,17)
InChIKeyVFHMMNFRAZTCFD-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.36
Rot. Bonds3

About 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 113300260) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID113300260
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C12H13N3OS/c16-10(8-4-2-1-3-5-8)11-13-14-12(17)15(11)9-6-7-9/h1-5,9-10,16H,6-7H2,(H,14,17)
InChIKeyVFHMMNFRAZTCFD-UHFFFAOYSA-N
XLogP2.36
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 713131
4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300346
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 11231723
4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 62131588
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione
CID 165469560
4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136959774
4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
CID 115390265

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 113300260) is 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is OC(c1ccccc1)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VFHMMNFRAZTCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-10(8-4-2-1-3-5-8)11-13-14-12(17)15(11)9-6-7-9/h1-5,9-10,16H,6-7H2,(H,14,17).
What are the key properties of 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 247.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).