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

C22H14ClFN4S — CID 42793936

IUPAC3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c1
InChIInChI=1S/C22H14ClFN4S/c23-18-9-2-1-8-17(18)21-26-27-22(28(21)20-11-4-3-10-19(20)24)29-14-16-7-5-6-15(12-16)13-25/h1-12H,14H2
InChIKeyMKDSJWSPWBIRAV-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.89
Rot. Bonds5

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

3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 42793936) has the molecular formula C22H14ClFN4S and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID42793936
Molecular FormulaC22H14ClFN4S
Molecular Weight420.90 g/mol
Exact Mass420.06
IUPAC Name3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c1
InChIInChI=1S/C22H14ClFN4S/c23-18-9-2-1-8-17(18)21-26-27-22(28(21)20-11-4-3-10-19(20)24)29-14-16-7-5-6-15(12-16)13-25/h1-12H,14H2
InChIKeyMKDSJWSPWBIRAV-UHFFFAOYSA-N
XLogP5.89
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42985110
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
3-benzyl-5-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38866660
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 38113343
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 42793936) is 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is MKDSJWSPWBIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4S/c23-18-9-2-1-8-17(18)21-26-27-22(28(21)20-11-4-3-10-19(20)24)29-14-16-7-5-6-15(12-16)13-25/h1-12H,14H2.
What are the key properties of 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 420.90 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42793936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).