2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile

C18H15BrN4S — CID 45352907

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(CC(C#N)Sc2n[nH]c(-c3ccccc3Br)n2)cc1
InChIInChI=1S/C18H15BrN4S/c1-12-6-8-13(9-7-12)10-14(11-20)24-18-21-17(22-23-18)15-4-2-3-5-16(15)19/h2-9,14H,10H2,1H3,(H,21,22,23)
InChIKeyXLLGLUSFOUISFV-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.77
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 45352907) has the molecular formula C18H15BrN4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
PubChem CID45352907
Molecular FormulaC18H15BrN4S
Molecular Weight399.32 g/mol
Exact Mass398.02
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(CC(C#N)Sc2n[nH]c(-c3ccccc3Br)n2)cc1
InChIInChI=1S/C18H15BrN4S/c1-12-6-8-13(9-7-12)10-14(11-20)24-18-21-17(22-23-18)15-4-2-3-5-16(15)19/h2-9,14H,10H2,1H3,(H,21,22,23)
InChIKeyXLLGLUSFOUISFV-UHFFFAOYSA-N
XLogP4.77
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile with MolForge

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Related Compounds

(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522721
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8536427
5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
CID 8809371
(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734483
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734482
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 41187925
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
CID 8004503
(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
CID 135739433
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
CID 31453206
3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 56798525
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 41187933

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 45352907) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is Cc1ccc(CC(C#N)Sc2n[nH]c(-c3ccccc3Br)n2)cc1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is XLLGLUSFOUISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4S/c1-12-6-8-13(9-7-12)10-14(11-20)24-18-21-17(22-23-18)15-4-2-3-5-16(15)19/h2-9,14H,10H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 399.32 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 45352907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).