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

C18H16ClN3OS — CID 40684637

IUPAC3-[(1S,2R)-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-/m0/s1
InChIKeyQKLMFWKDGOWBSV-HOTGVXAUSA-N
MW357.87 g/mol
LogP4.86
Rot. Bonds4

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

3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 40684637) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID40684637
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name3-[(1S,2R)-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-/m0/s1
InChIKeyQKLMFWKDGOWBSV-HOTGVXAUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 40684637) is 3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1S,2R)-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,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QKLMFWKDGOWBSV-HOTGVXAUSA-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-/m0/s1.
What are the key properties of 3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[(1S,2R)-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,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40684637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).