4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile

C16H12N4O — CID 155935300

IUPAC4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc([C@H](O)c3ccccc3)nn2)cc1
InChIInChI=1S/C16H12N4O/c17-10-12-6-8-14(9-7-12)20-11-15(18-19-20)16(21)13-4-2-1-3-5-13/h1-9,11,16,21H/t16-/m1/s1
InChIKeyDDSXKGSCFPXGDZ-MRXNPFEDSA-N
MW276.30 g/mol
LogP2.22
Rot. Bonds3

About 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile

4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile (PubChem CID 155935300) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile
PubChem CID155935300
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc([C@H](O)c3ccccc3)nn2)cc1
InChIInChI=1S/C16H12N4O/c17-10-12-6-8-14(9-7-12)20-11-15(18-19-20)16(21)13-4-2-1-3-5-13/h1-9,11,16,21H/t16-/m1/s1
InChIKeyDDSXKGSCFPXGDZ-MRXNPFEDSA-N
XLogP2.22
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
4-(4-trimethylsilyltriazol-1-yl)benzonitrile
CID 15121756
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
4-[4-(bromomethyl)triazol-1-yl]benzonitrile
CID 121361256
(2,4-dichlorophenyl)-(1-phenyltriazol-4-yl)methanol
CID 53244245
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid
CID 170320278
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
4-[4-[hydroxy(phenyl)methyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 102261775
2-chloro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
CID 133365391
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
CID 134912505

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile (CID 155935300) is 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc([C@H](O)c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile?
The InChIKey is DDSXKGSCFPXGDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12N4O/c17-10-12-6-8-14(9-7-12)20-11-15(18-19-20)16(21)13-4-2-1-3-5-13/h1-9,11,16,21H/t16-/m1/s1.
What are the key properties of 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile?
4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 155935300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).