4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H12N4O — CID 23585727

IUPAC4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1
InChIInChI=1S/C16H12N4O/c17-8-14-2-1-13(12-3-5-16(21)6-4-12)7-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2
InChIKeySXMWHJSQHRQLHM-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.57
Rot. Bonds3

About 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 23585727) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID23585727
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1
InChIInChI=1S/C16H12N4O/c17-8-14-2-1-13(12-3-5-16(21)6-4-12)7-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2
InChIKeySXMWHJSQHRQLHM-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 23585727) is 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1.
What is the InChIKey of 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is SXMWHJSQHRQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-8-14-2-1-13(12-3-5-16(21)6-4-12)7-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2.
What are the key properties of 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 23585727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).