2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C18H15BrN4S — CID 2468638

IUPAC2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cc(C)cc(-n2c(SCC#N)nnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrN4S/c1-12-9-13(2)11-16(10-12)23-17(14-3-5-15(19)6-4-14)21-22-18(23)24-8-7-20/h3-6,9-11H,8H2,1-2H3
InChIKeyLLAJMKNLQJKPHX-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.93
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2468638) has the molecular formula C18H15BrN4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2468638
Molecular FormulaC18H15BrN4S
Molecular Weight399.32 g/mol
Exact Mass398.02
IUPAC Name2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cc(C)cc(-n2c(SCC#N)nnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrN4S/c1-12-9-13(2)11-16(10-12)23-17(14-3-5-15(19)6-4-14)21-22-18(23)24-8-7-20/h3-6,9-11H,8H2,1-2H3
InChIKeyLLAJMKNLQJKPHX-UHFFFAOYSA-N
XLogP4.93
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3145851
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2476842
2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 2476843
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2390549
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2360523
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2218152

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2468638) is 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is Cc1cc(C)cc(-n2c(SCC#N)nnc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is LLAJMKNLQJKPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4S/c1-12-9-13(2)11-16(10-12)23-17(14-3-5-15(19)6-4-14)21-22-18(23)24-8-7-20/h3-6,9-11H,8H2,1-2H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 399.32 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2468638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).