2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

C19H17ClN4O — CID 23585723

IUPAC2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C19H17ClN4O/c1-19(2,10-21)16-6-13(9-24-12-22-11-23-24)5-15(7-16)14-3-4-18(25)17(20)8-14/h3-8,11-12,25H,9H2,1-2H3
InChIKeyGDWCPRDSHIDYSS-UHFFFAOYSA-N
MW352.83 g/mol
LogP4.15
Rot. Bonds4

About 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 23585723) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID23585723
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C19H17ClN4O/c1-19(2,10-21)16-6-13(9-24-12-22-11-23-24)5-15(7-16)14-3-4-18(25)17(20)8-14/h3-8,11-12,25H,9H2,1-2H3
InChIKeyGDWCPRDSHIDYSS-UHFFFAOYSA-N
XLogP4.15
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 23585723) is 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is GDWCPRDSHIDYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-19(2,10-21)16-6-13(9-24-12-22-11-23-24)5-15(7-16)14-3-4-18(25)17(20)8-14/h3-8,11-12,25H,9H2,1-2H3.
What are the key properties of 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 352.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 23585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).