3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C19H14Cl2N4S — CID 42798446

IUPAC3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(C3CC3)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H14Cl2N4S/c20-16-7-6-15(9-17(16)21)25-18(14-4-5-14)23-24-19(25)26-11-13-3-1-2-12(8-13)10-22/h1-3,6-9,14H,4-5,11H2
InChIKeyPIYHPLJLKMUEEQ-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.62
Rot. Bonds5

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

3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 42798446) has the molecular formula C19H14Cl2N4S and a molecular weight of 401.32 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID42798446
Molecular FormulaC19H14Cl2N4S
Molecular Weight401.32 g/mol
Exact Mass400.03
IUPAC Name3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(C3CC3)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H14Cl2N4S/c20-16-7-6-15(9-17(16)21)25-18(14-4-5-14)23-24-19(25)26-11-13-3-1-2-12(8-13)10-22/h1-3,6-9,14H,4-5,11H2
InChIKeyPIYHPLJLKMUEEQ-UHFFFAOYSA-N
XLogP5.62
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 39075758
3-[[5-[(2-chlorophenyl)methylsulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 38113343
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
3-[(3-chlorophenyl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 7710477
2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42799260
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7416421

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 42798446) is 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(C3CC3)n2-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is PIYHPLJLKMUEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4S/c20-16-7-6-15(9-17(16)21)25-18(14-4-5-14)23-24-19(25)26-11-13-3-1-2-12(8-13)10-22/h1-3,6-9,14H,4-5,11H2.
What are the key properties of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 401.32 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42798446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).