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

C18H16ClN3S — CID 159045120

IUPAC4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C2(c3ccc(-n4cn[nH]c4=S)cc3)CC2)ccc1Cl
InChIInChI=1S/C18H16ClN3S/c1-12-10-14(4-7-16(12)19)18(8-9-18)13-2-5-15(6-3-13)22-11-20-21-17(22)23/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyJWOBWPORKIAJFT-UHFFFAOYSA-N
MW341.87 g/mol
LogP4.97
Rot. Bonds3

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

4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 159045120) has the molecular formula C18H16ClN3S and a molecular weight of 341.87 g/mol. Its IUPAC name is 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID159045120
Molecular FormulaC18H16ClN3S
Molecular Weight341.87 g/mol
Exact Mass341.08
IUPAC Name4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C2(c3ccc(-n4cn[nH]c4=S)cc3)CC2)ccc1Cl
InChIInChI=1S/C18H16ClN3S/c1-12-10-14(4-7-16(12)19)18(8-9-18)13-2-5-15(6-3-13)22-11-20-21-17(22)23/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyJWOBWPORKIAJFT-UHFFFAOYSA-N
XLogP4.97
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4744972
3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11450447
3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 70865668
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 150376260
4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379654
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 157572254
5-(2-chloro-6-fluorobenzyl)-4-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 17372005
4-[4-(butan-2-yl)phenyl]-5-(2-chloro-6-fluorobenzyl)-4H-1,2,4-triazole-3-thiol
CID 17372391
4-[4-[(2R)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 40610070
4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 40610111
5-(2-chlorophenyl)-4-(4-ethylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 972213

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 159045120) is 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C2(c3ccc(-n4cn[nH]c4=S)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JWOBWPORKIAJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S/c1-12-10-14(4-7-16(12)19)18(8-9-18)13-2-5-15(6-3-13)22-11-20-21-17(22)23/h2-7,10-11H,8-9H2,1H3,(H,21,23).
What are the key properties of 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.87 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-chloro-3-methylphenyl)cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 159045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).