2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile

C11H10N4O — CID 50877471

IUPAC2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2n[nH]c(CC#N)n2)cc1
InChIInChI=1S/C11H10N4O/c1-16-9-4-2-8(3-5-9)11-13-10(6-7-12)14-15-11/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyFNVZLWIVICTCMU-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.55
Rot. Bonds3

About 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 50877471) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID50877471
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2n[nH]c(CC#N)n2)cc1
InChIInChI=1S/C11H10N4O/c1-16-9-4-2-8(3-5-9)11-13-10(6-7-12)14-15-11/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyFNVZLWIVICTCMU-UHFFFAOYSA-N
XLogP1.55
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 50877473
2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 107504728
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
3,5-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
CID 53090148
1-(4-methoxyphenyl)-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine
CID 10618724
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone
CID 82376279
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 50877471) is 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile is COc1ccc(-c2n[nH]c(CC#N)n2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is FNVZLWIVICTCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-16-9-4-2-8(3-5-9)11-13-10(6-7-12)14-15-11/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 50877471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).