3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole

C18H15ClN6S — CID 52876088

IUPAC3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCCn3cncn3)n2-c2ccccc2)cc1
InChIInChI=1S/C18H15ClN6S/c19-15-8-6-14(7-9-15)17-22-23-18(25(17)16-4-2-1-3-5-16)26-11-10-24-13-20-12-21-24/h1-9,12-13H,10-11H2
InChIKeyKXSCVZURZOOJJB-UHFFFAOYSA-N
MW382.88 g/mol
LogP3.97
Rot. Bonds6

About 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole

3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 52876088) has the molecular formula C18H15ClN6S and a molecular weight of 382.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
PubChem CID52876088
Molecular FormulaC18H15ClN6S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Name3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCCn3cncn3)n2-c2ccccc2)cc1
InChIInChI=1S/C18H15ClN6S/c19-15-8-6-14(7-9-15)17-22-23-18(25(17)16-4-2-1-3-5-16)26-11-10-24-13-20-12-21-24/h1-9,12-13H,10-11H2
InChIKeyKXSCVZURZOOJJB-UHFFFAOYSA-N
XLogP3.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
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4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
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3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
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3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
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3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876144
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 112795336
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole (CID 52876088) is 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole is Clc1ccc(-c2nnc(SCCn3cncn3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is KXSCVZURZOOJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S/c19-15-8-6-14(7-9-15)17-22-23-18(25(17)16-4-2-1-3-5-16)26-11-10-24-13-20-12-21-24/h1-9,12-13H,10-11H2.
What are the key properties of 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 382.88 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 52876088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).