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

C20H20N4S — CID 8536427

IUPAC(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCCc1ccc(-c2nc(S[C@@H](C#N)Cc3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C20H20N4S/c1-3-15-8-10-17(11-9-15)19-22-20(24-23-19)25-18(13-21)12-16-6-4-14(2)5-7-16/h4-11,18H,3,12H2,1-2H3,(H,22,23,24)/t18-/m1/s1
InChIKeyHESLKRIHAQPPIO-GOSISDBHSA-N
MW348.48 g/mol
LogP4.57
Rot. Bonds6

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

(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 8536427) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
PubChem CID8536427
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCCc1ccc(-c2nc(S[C@@H](C#N)Cc3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C20H20N4S/c1-3-15-8-10-17(11-9-15)19-22-20(24-23-19)25-18(13-21)12-16-6-4-14(2)5-7-16/h4-11,18H,3,12H2,1-2H3,(H,22,23,24)/t18-/m1/s1
InChIKeyHESLKRIHAQPPIO-GOSISDBHSA-N
XLogP4.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 45352907
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
CID 135739433
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 56819743
3-ethyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 56817301
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8740282
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538312
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 8536427) is (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is CCc1ccc(-c2nc(S[C@@H](C#N)Cc3ccc(C)cc3)n[nH]2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is HESLKRIHAQPPIO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4S/c1-3-15-8-10-17(11-9-15)19-22-20(24-23-19)25-18(13-21)12-16-6-4-14(2)5-7-16/h4-11,18H,3,12H2,1-2H3,(H,22,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 348.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8536427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).