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

C11H9BrN4S — CID 3145851

IUPAC2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCn1c(SCC#N)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4S/c1-16-10(8-2-4-9(12)5-3-8)14-15-11(16)17-7-6-13/h2-5H,7H2,1H3
InChIKeyIQLJKNLZICQGNK-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.86
Rot. Bonds3

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

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3145851) has the molecular formula C11H9BrN4S and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3145851
Molecular FormulaC11H9BrN4S
Molecular Weight309.19 g/mol
Exact Mass307.97
IUPAC Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCn1c(SCC#N)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4S/c1-16-10(8-2-4-9(12)5-3-8)14-15-11(16)17-7-6-13/h2-5H,7H2,1H3
InChIKeyIQLJKNLZICQGNK-UHFFFAOYSA-N
XLogP2.86
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2468638
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2390549
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35532260
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 3461138
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126176660
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170157

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3145851) is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is Cn1c(SCC#N)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is IQLJKNLZICQGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S/c1-16-10(8-2-4-9(12)5-3-8)14-15-11(16)17-7-6-13/h2-5H,7H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 309.19 g/mol, XLogP of 2.86, 3 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3145851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).