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

C16H11ClN4O — CID 45141153

IUPAC2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(O)c1
InChIInChI=1S/C16H11ClN4O/c17-15-4-3-12(6-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
InChIKeyHQWDVOAKKNEBBT-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.22
Rot. Bonds3

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

2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45141153) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45141153
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(O)c1
InChIInChI=1S/C16H11ClN4O/c17-15-4-3-12(6-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
InChIKeyHQWDVOAKKNEBBT-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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Related Compounds

[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 45141601
4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585513
4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585621
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11581191
2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol
CID 59403263
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[2-chloro-4-[5-cyano-2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfamic acid
CID 90925686

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45141153) is 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(O)c1.
What is the InChIKey of 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is HQWDVOAKKNEBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-15-4-3-12(6-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2.
What are the key properties of 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
2-(4-chloro-3-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 2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45141153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).