2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C18H15BrN4S — CID 92644615

IUPAC2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccccc2C#N)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN4S/c1-2-23-17(13-7-9-16(19)10-8-13)21-22-18(23)24-12-15-6-4-3-5-14(15)11-20/h3-10H,2,12H2,1H3
InChIKeyFUFMIMSFTGXXLX-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.89
Rot. Bonds5

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

2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 92644615) has the molecular formula C18H15BrN4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID92644615
Molecular FormulaC18H15BrN4S
Molecular Weight399.32 g/mol
Exact Mass398.02
IUPAC Name2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccccc2C#N)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN4S/c1-2-23-17(13-7-9-16(19)10-8-13)21-22-18(23)24-12-15-6-4-3-5-14(15)11-20/h3-10H,2,12H2,1H3
InChIKeyFUFMIMSFTGXXLX-UHFFFAOYSA-N
XLogP4.89
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 18227756
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
2-(4-bromophenyl)-5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16505698
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4551570
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126355232

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 92644615) is 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is FUFMIMSFTGXXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4S/c1-2-23-17(13-7-9-16(19)10-8-13)21-22-18(23)24-12-15-6-4-3-5-14(15)11-20/h3-10H,2,12H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 399.32 g/mol, XLogP of 4.89, 5 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-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 92644615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).