3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C18H16ClN3OS — CID 40684636

IUPAC3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c([C@H]3C[C@@H]3c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H16ClN3OS/c1-23-14-8-6-13(7-9-14)22-17(20-21-18(22)24)16-10-15(16)11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyQKLMFWKDGOWBSV-CVEARBPZSA-N
MW357.87 g/mol
LogP4.86
Rot. Bonds4

About 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 40684636) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID40684636
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c([C@H]3C[C@@H]3c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H16ClN3OS/c1-23-14-8-6-13(7-9-14)22-17(20-21-18(22)24)16-10-15(16)11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyQKLMFWKDGOWBSV-CVEARBPZSA-N
XLogP4.86
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-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-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4748272
4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 932501
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 2038222
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 155490632
3-[5-amino-1-(4-chlorophenyl)triazol-4-yl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 15275541
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 19583984
4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione
CID 3708877
4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 7021654
3-cyclohexyl-1-(4-methoxyphenyl)-5-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-1,2,4-triazole
CID 155965879

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 40684636) is 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c([C@H]3C[C@@H]3c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QKLMFWKDGOWBSV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-23-14-8-6-13(7-9-14)22-17(20-21-18(22)24)16-10-15(16)11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40684636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).