3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole

C23H20ClN3S — CID 7169015

IUPAC3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCCCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3S/c24-20-15-13-19(14-16-20)22-25-26-23(27(22)21-11-5-2-6-12-21)28-17-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-16H,7,10,17H2
InChIKeyPNFDZCVGELPMOO-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.31
Rot. Bonds7

About 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole

3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole (PubChem CID 7169015) has the molecular formula C23H20ClN3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
PubChem CID7169015
Molecular FormulaC23H20ClN3S
Molecular Weight405.95 g/mol
Exact Mass405.11
IUPAC Name3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCCCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3S/c24-20-15-13-19(14-16-20)22-25-26-23(27(22)21-11-5-2-6-12-21)28-17-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-16H,7,10,17H2
InChIKeyPNFDZCVGELPMOO-UHFFFAOYSA-N
XLogP6.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 3314275
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568916
3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876088
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one
CID 4666681
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
CID 42741591
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 42741621

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole (CID 7169015) is 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole is Clc1ccc(-c2nnc(SCCCc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The InChIKey is PNFDZCVGELPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3S/c24-20-15-13-19(14-16-20)22-25-26-23(27(22)21-11-5-2-6-12-21)28-17-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-16H,7,10,17H2.
What are the key properties of 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole has a molecular weight of 405.95 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 7169015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).