4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile

C15H18N4O — CID 97157266

IUPAC4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile
SMILESCCc1nc(CC)n(C[C@@H](O)c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H18N4O/c1-3-14-17-15(4-2)19(18-14)10-13(20)12-7-5-11(9-16)6-8-12/h5-8,13,20H,3-4,10H2,1-2H3/t13-/m1/s1
InChIKeyNLQMQIGEIHOKIV-CYBMUJFWSA-N
MW270.34 g/mol
LogP2.01
Rot. Bonds5

About 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile

4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile (PubChem CID 97157266) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile
PubChem CID97157266
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile
SMILESCCc1nc(CC)n(C[C@@H](O)c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H18N4O/c1-3-14-17-15(4-2)19(18-14)10-13(20)12-7-5-11(9-16)6-8-12/h5-8,13,20H,3-4,10H2,1-2H3/t13-/m1/s1
InChIKeyNLQMQIGEIHOKIV-CYBMUJFWSA-N
XLogP2.01
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)ethanol
CID 75515190
(2S)-1-(3,5-diethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 103935412
4-[2-(1,3-diethylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
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4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
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4-(1-hydroxynonyl)benzonitrile
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4-[(E,1R)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
CID 92966604
4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
CID 92966603
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
CID 110885214
4-(1-hydroxy-2-morpholin-4-ylethyl)benzonitrile
CID 43288546
2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-fluorophenyl)ethanamine
CID 107522830

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile (CID 97157266) is 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile is CCc1nc(CC)n(C[C@@H](O)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile?
The InChIKey is NLQMQIGEIHOKIV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-14-17-15(4-2)19(18-14)10-13(20)12-7-5-11(9-16)6-8-12/h5-8,13,20H,3-4,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile?
4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 97157266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).