4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile

C13H14N4O — CID 97127838

IUPAC4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCC[C@@H](O)Cn1ncnc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O/c1-2-12(18)8-17-13(15-9-16-17)11-5-3-10(7-14)4-6-11/h3-6,9,12,18H,2,8H2,1H3/t12-/m1/s1
InChIKeyRTLDJTNVDCFSGF-GFCCVEGCSA-N
MW242.28 g/mol
LogP1.59
Rot. Bonds4

About 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile

4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 97127838) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile
PubChem CID97127838
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCC[C@@H](O)Cn1ncnc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O/c1-2-12(18)8-17-13(15-9-16-17)11-5-3-10(7-14)4-6-11/h3-6,9,12,18H,2,8H2,1H3/t12-/m1/s1
InChIKeyRTLDJTNVDCFSGF-GFCCVEGCSA-N
XLogP1.59
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol
CID 131948641
1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131926470
4-(2-ethyl-1,2,4-triazol-3-yl)phenol
CID 136641819
4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile
CID 142800173
(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile
CID 96518232
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile
CID 107143302
4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450
4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 56821598
4-[2-hydroxy-3-(2-pyridin-4-ylimidazol-1-yl)propoxy]benzonitrile
CID 111476907
4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 113301742
5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide
CID 3811281

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile (CID 97127838) is 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile is CC[C@@H](O)Cn1ncnc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is RTLDJTNVDCFSGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-12(18)8-17-13(15-9-16-17)11-5-3-10(7-14)4-6-11/h3-6,9,12,18H,2,8H2,1H3/t12-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile?
4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 97127838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).