4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid

C20H18Cl2N4O4 — CID 135204640

IUPAC4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid
SMILESCOc1c(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)ccc(C(=O)O)c1C
InChIInChI=1S/C20H18Cl2N4O4/c1-10-13(20(28)29)5-7-16(18(10)30-3)23-19(27)17-11(2)26(25-24-17)9-12-4-6-14(21)15(22)8-12/h4-8H,9H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyCETWXYYKSLDJEI-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.21
Rot. Bonds6

About 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid

4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid (PubChem CID 135204640) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid
PubChem CID135204640
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid
SMILESCOc1c(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)ccc(C(=O)O)c1C
InChIInChI=1S/C20H18Cl2N4O4/c1-10-13(20(28)29)5-7-16(18(10)30-3)23-19(27)17-11(2)26(25-24-17)9-12-4-6-14(21)15(22)8-12/h4-8H,9H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyCETWXYYKSLDJEI-UHFFFAOYSA-N
XLogP4.21
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.21
H-Bond Donors ≤ 52
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
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 121267657
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
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42606445
[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 90880226
dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
CID 59583408
N-(2,5-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365864

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid?
The IUPAC name of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid (CID 135204640) is 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid is COc1c(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)ccc(C(=O)O)c1C.
What is the InChIKey of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid?
The InChIKey is CETWXYYKSLDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-10-13(20(28)29)5-7-16(18(10)30-3)23-19(27)17-11(2)26(25-24-17)9-12-4-6-14(21)15(22)8-12/h4-8H,9H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid?
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid has a molecular weight of 449.29 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 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]-3-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 135204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).