4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid

C19H14Cl2N4O5 — CID 67381807

IUPAC4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)c(C(=O)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4O5/c1-9-16(23-24-25(9)8-10-2-5-14(20)15(21)6-10)17(26)22-11-3-4-12(18(27)28)13(7-11)19(29)30/h2-7H,8H2,1H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyVVUHNERFWDJKPW-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.59
Rot. Bonds6

About 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid

4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid (PubChem CID 67381807) has the molecular formula C19H14Cl2N4O5 and a molecular weight of 449.25 g/mol. Its IUPAC name is 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid.

Molecular Properties

Compound Name4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
PubChem CID67381807
Molecular FormulaC19H14Cl2N4O5
Molecular Weight449.25 g/mol
Exact Mass448.03
IUPAC Name4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)c(C(=O)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4O5/c1-9-16(23-24-25(9)8-10-2-5-14(20)15(21)6-10)17(26)22-11-3-4-12(18(27)28)13(7-11)19(29)30/h2-7H,8H2,1H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyVVUHNERFWDJKPW-UHFFFAOYSA-N
XLogP3.59
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid with MolForge

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Related Compounds

4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid
CID 135204640
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 121267657
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
CID 59583408
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
CID 59583424
1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 152532478
N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 166179759
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
CID 143753594

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid?
The IUPAC name of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid (CID 67381807) is 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid.
What is the SMILES notation for 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid?
The canonical SMILES for 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid is Cc1c(C(=O)Nc2ccc(C(=O)O)c(C(=O)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid?
The InChIKey is VVUHNERFWDJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O5/c1-9-16(23-24-25(9)8-10-2-5-14(20)15(21)6-10)17(26)22-11-3-4-12(18(27)28)13(7-11)19(29)30/h2-7H,8H2,1H3,(H,22,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid?
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid has a molecular weight of 449.25 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid is sourced from PubChem (CID 67381807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).