3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H11ClN4O — CID 45141602

IUPAC3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)c(-c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(7-18)1-2-13(14)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
InChIKeyMPTIJLRYFBGXLH-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.22
Rot. Bonds3

About 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45141602) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45141602
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)c(-c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(7-18)1-2-13(14)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
InChIKeyMPTIJLRYFBGXLH-UHFFFAOYSA-N
XLogP3.22
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45141602) is 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2cncn2)c(-c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is MPTIJLRYFBGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(7-18)1-2-13(14)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2.
What are the key properties of 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 310.74 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45141602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).