(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile

C20H20N4S — CID 8005939

IUPAC(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@H](C#N)Sc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H20N4S/c1-15-8-10-17(11-9-15)12-19(13-21)25-20-23-22-16(2)24(20)14-18-6-4-3-5-7-18/h3-11,19H,12,14H2,1-2H3/t19-/m1/s1
InChIKeySBNJNSODLMQPDT-LJQANCHMSA-N
MW348.48 g/mol
LogP4.17
Rot. Bonds6

About (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile

(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 8005939) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
PubChem CID8005939
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@H](C#N)Sc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H20N4S/c1-15-8-10-17(11-9-15)12-19(13-21)25-20-23-22-16(2)24(20)14-18-6-4-3-5-7-18/h3-11,19H,12,14H2,1-2H3/t19-/m1/s1
InChIKeySBNJNSODLMQPDT-LJQANCHMSA-N
XLogP4.17
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile with MolForge

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Related Compounds

(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8004015
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 34273250
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 40647109
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 4858632
(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522107
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
CID 8520974
(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7988866
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7147926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 8005939) is (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@H](C#N)Sc2nnc(C)n2Cc2ccccc2)cc1.
What is the InChIKey of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is SBNJNSODLMQPDT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N4S/c1-15-8-10-17(11-9-15)12-19(13-21)25-20-23-22-16(2)24(20)14-18-6-4-3-5-7-18/h3-11,19H,12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 348.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8005939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).