3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid

C19H18N4O4 — CID 18937617

IUPAC3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
SMILESCNc1ccc(C(=O)c2nnn(Cc3ccc(OC)cc3)c2C(=O)O)cc1
InChIInChI=1S/C19H18N4O4/c1-20-14-7-5-13(6-8-14)18(24)16-17(19(25)26)23(22-21-16)11-12-3-9-15(27-2)10-4-12/h3-10,20H,11H2,1-2H3,(H,25,26)
InChIKeyQOAVLZKIWUVNNS-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.31
Rot. Bonds7

About 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid

3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid (PubChem CID 18937617) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
PubChem CID18937617
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
SMILESCNc1ccc(C(=O)c2nnn(Cc3ccc(OC)cc3)c2C(=O)O)cc1
InChIInChI=1S/C19H18N4O4/c1-20-14-7-5-13(6-8-14)18(24)16-17(19(25)26)23(22-21-16)11-12-3-9-15(27-2)10-4-12/h3-10,20H,11H2,1-2H3,(H,25,26)
InChIKeyQOAVLZKIWUVNNS-UHFFFAOYSA-N
XLogP2.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
5-(4,5-dimethyl-2-nitrobenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937673
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18697864
4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155528854
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid (CID 18937617) is 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid is CNc1ccc(C(=O)c2nnn(Cc3ccc(OC)cc3)c2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid?
The InChIKey is QOAVLZKIWUVNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-20-14-7-5-13(6-8-14)18(24)16-17(19(25)26)23(22-21-16)11-12-3-9-15(27-2)10-4-12/h3-10,20H,11H2,1-2H3,(H,25,26).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid?
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid is sourced from PubChem (CID 18937617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).