4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione

C18H17N3S — CID 932501

IUPAC4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c([C@H]3C[C@@H]3c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H17N3S/c1-12-7-9-14(10-8-12)21-17(19-20-18(21)22)16-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyRQTJGNPZNZYINT-CVEARBPZSA-N
MW307.42 g/mol
LogP4.51
Rot. Bonds3

About 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione

4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 932501) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID932501
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c([C@H]3C[C@@H]3c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H17N3S/c1-12-7-9-14(10-8-12)21-17(19-20-18(21)22)16-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyRQTJGNPZNZYINT-CVEARBPZSA-N
XLogP4.51
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684637
3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684636
4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 19583984
4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 17022621
4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 7021654
3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 102060588
3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4748272
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424258
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione (CID 932501) is 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c([C@H]3C[C@@H]3c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RQTJGNPZNZYINT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H17N3S/c1-12-7-9-14(10-8-12)21-17(19-20-18(21)22)16-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione?
4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 307.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 932501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).