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

C21H22N4S — CID 8004015

IUPAC(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCCn1c(Cc2ccccc2)nnc1S[C@H](C#N)Cc1ccc(C)cc1
InChIInChI=1S/C21H22N4S/c1-3-25-20(14-17-7-5-4-6-8-17)23-24-21(25)26-19(15-22)13-18-11-9-16(2)10-12-18/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1
InChIKeyATJZVEMRNJMXBJ-IBGZPJMESA-N
MW362.50 g/mol
LogP4.42
Rot. Bonds7

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

(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 8004015) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
PubChem CID8004015
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCCn1c(Cc2ccccc2)nnc1S[C@H](C#N)Cc1ccc(C)cc1
InChIInChI=1S/C21H22N4S/c1-3-25-20(14-17-7-5-4-6-8-17)23-24-21(25)26-19(15-22)13-18-11-9-16(2)10-12-18/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1
InChIKeyATJZVEMRNJMXBJ-IBGZPJMESA-N
XLogP4.42
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 34273250
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 4858632
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 40647109
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
CID 8520974
(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522107
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 8004015) is (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile is CCn1c(Cc2ccccc2)nnc1S[C@H](C#N)Cc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is ATJZVEMRNJMXBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4S/c1-3-25-20(14-17-7-5-4-6-8-17)23-24-21(25)26-19(15-22)13-18-11-9-16(2)10-12-18/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile?
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 362.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8004015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).