2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride

C20H23ClN4O3 — CID 159181551

IUPAC2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3cccc(CN(C)C)c3)nn2CC(=O)O)cc1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-23(2)12-14-5-4-6-16(11-14)19-21-20(24(22-19)13-18(25)26)15-7-9-17(27-3)10-8-15;/h4-11H,12-13H2,1-3H3,(H,25,26);1H
InChIKeyJONWHQXOIPJSGE-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.19
Rot. Bonds7

About 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride

2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride (PubChem CID 159181551) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
PubChem CID159181551
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3cccc(CN(C)C)c3)nn2CC(=O)O)cc1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-23(2)12-14-5-4-6-16(11-14)19-21-20(24(22-19)13-18(25)26)15-7-9-17(27-3)10-8-15;/h4-11H,12-13H2,1-3H3,(H,25,26);1H
InChIKeyJONWHQXOIPJSGE-UHFFFAOYSA-N
XLogP3.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride 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

1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 21180455
1-[3-[5-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 21180265
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948
2-[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 86762670
2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid
CID 82039458
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631
3-[1-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
CID 21180361
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
CID 82039455
2-[3-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161045
2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74249371
2-[3-(4-methoxybenzoyl)-6-methylindazol-1-yl]acetic acid
CID 170857578
N-[[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylethanamine
CID 21180315

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride (CID 159181551) is 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride is COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)nn2CC(=O)O)cc1.Cl.
What is the InChIKey of 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
The InChIKey is JONWHQXOIPJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c1-23(2)12-14-5-4-6-16(11-14)19-21-20(24(22-19)13-18(25)26)15-7-9-17(27-3)10-8-15;/h4-11H,12-13H2,1-3H3,(H,25,26);1H.
What are the key properties of 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride?
2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 159181551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).