4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile

C12H11ClN4O — CID 113277288

IUPAC4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCCn1ncnc1COc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H11ClN4O/c1-2-17-12(15-8-16-17)7-18-11-5-10(13)4-3-9(11)6-14/h3-5,8H,2,7H2,1H3
InChIKeyQTYWUMRNGHXLOU-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.40
Rot. Bonds4

About 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile

4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 113277288) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID113277288
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCCn1ncnc1COc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H11ClN4O/c1-2-17-12(15-8-16-17)7-18-11-5-10(13)4-3-9(11)6-14/h3-5,8H,2,7H2,1H3
InChIKeyQTYWUMRNGHXLOU-UHFFFAOYSA-N
XLogP2.40
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 113277288) is 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is CCn1ncnc1COc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is QTYWUMRNGHXLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c1-2-17-12(15-8-16-17)7-18-11-5-10(13)4-3-9(11)6-14/h3-5,8H,2,7H2,1H3.
What are the key properties of 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 262.70 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 113277288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).