4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid

C19H16N4O5 — CID 67381998

IUPAC4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)c(C(=O)O)c2)nnn1Cc1ccccc1
InChIInChI=1S/C19H16N4O5/c1-11-16(21-22-23(11)10-12-5-3-2-4-6-12)17(24)20-13-7-8-14(18(25)26)15(9-13)19(27)28/h2-9H,10H2,1H3,(H,20,24)(H,25,26)(H,27,28)
InChIKeyNJZPVLNZWDRHMF-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.28
Rot. Bonds6

About 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid

4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid (PubChem CID 67381998) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid.

Molecular Properties

Compound Name4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
PubChem CID67381998
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)c(C(=O)O)c2)nnn1Cc1ccccc1
InChIInChI=1S/C19H16N4O5/c1-11-16(21-22-23(11)10-12-5-3-2-4-6-12)17(24)20-13-7-8-14(18(25)26)15(9-13)19(27)28/h2-9H,10H2,1H3,(H,20,24)(H,25,26)(H,27,28)
InChIKeyNJZPVLNZWDRHMF-UHFFFAOYSA-N
XLogP2.28
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
CID 59583408
1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide
CID 126421350
1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603167
1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602924
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
CID 135204877
5-methyl-N-(3-morpholin-4-ylphenyl)-1-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 136541846

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid?
The IUPAC name of 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid (CID 67381998) is 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid.
What is the SMILES notation for 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid?
The canonical SMILES for 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid is Cc1c(C(=O)Nc2ccc(C(=O)O)c(C(=O)O)c2)nnn1Cc1ccccc1.
What is the InChIKey of 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid?
The InChIKey is NJZPVLNZWDRHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-11-16(21-22-23(11)10-12-5-3-2-4-6-12)17(24)20-13-7-8-14(18(25)26)15(9-13)19(27)28/h2-9H,10H2,1H3,(H,20,24)(H,25,26)(H,27,28).
What are the key properties of 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid?
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid has a molecular weight of 380.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid is sourced from PubChem (CID 67381998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).