4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C23H17ClN4S — CID 2416712

IUPAC4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1-n1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN4S/c1-16-4-2-3-5-21(16)28-22(19-10-12-20(24)13-11-19)26-27-23(28)29-15-18-8-6-17(14-25)7-9-18/h2-13H,15H2,1H3
InChIKeyAHTHHJFMVZMTMX-UHFFFAOYSA-N
MW416.94 g/mol
LogP6.06
Rot. Bonds5

About 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2416712) has the molecular formula C23H17ClN4S and a molecular weight of 416.94 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2416712
Molecular FormulaC23H17ClN4S
Molecular Weight416.94 g/mol
Exact Mass416.09
IUPAC Name4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1-n1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN4S/c1-16-4-2-3-5-21(16)28-22(19-10-12-20(24)13-11-19)26-27-23(28)29-15-18-8-6-17(14-25)7-9-18/h2-13H,15H2,1H3
InChIKeyAHTHHJFMVZMTMX-UHFFFAOYSA-N
XLogP6.06
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.94
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2416712) is 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cc1ccccc1-n1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is AHTHHJFMVZMTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4S/c1-16-4-2-3-5-21(16)28-22(19-10-12-20(24)13-11-19)26-27-23(28)29-15-18-8-6-17(14-25)7-9-18/h2-13H,15H2,1H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 416.94 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2416712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).