4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile

C16H12N4O — CID 19003589

IUPAC4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(O)cc2)c2ncn[nH]2)cc1
InChIInChI=1S/C16H12N4O/c17-9-11-1-3-12(4-2-11)15(16-18-10-19-20-16)13-5-7-14(21)8-6-13/h1-8,10,15,21H,(H,18,19,20)
InChIKeyAXQACUKOJWRNTQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.56
Rot. Bonds3

About 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile

4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (PubChem CID 19003589) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
PubChem CID19003589
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(O)cc2)c2ncn[nH]2)cc1
InChIInChI=1S/C16H12N4O/c17-9-11-1-3-12(4-2-11)15(16-18-10-19-20-16)13-5-7-14(21)8-6-13/h1-8,10,15,21H,(H,18,19,20)
InChIKeyAXQACUKOJWRNTQ-UHFFFAOYSA-N
XLogP2.56
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile (CID 19003589) is 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(O)cc2)c2ncn[nH]2)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
The InChIKey is AXQACUKOJWRNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-9-11-1-3-12(4-2-11)15(16-18-10-19-20-16)13-5-7-14(21)8-6-13/h1-8,10,15,21H,(H,18,19,20).
What are the key properties of 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile?
4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 19003589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).