methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate

C21H19Cl2N5O4 — CID 59583424

IUPACmethyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H19Cl2N5O4/c1-11-18(26-27-28(11)10-12-4-5-16(22)17(23)6-12)20(30)25-15-8-13(19(29)24-2)7-14(9-15)21(31)32-3/h4-9H,10H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyPDFPPUCUSDLYHQ-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.34
Rot. Bonds6

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

methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate (PubChem CID 59583424) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
PubChem CID59583424
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Namemethyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H19Cl2N5O4/c1-11-18(26-27-28(11)10-12-4-5-16(22)17(23)6-12)20(30)25-15-8-13(19(29)24-2)7-14(9-15)21(31)32-3/h4-9H,10H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyPDFPPUCUSDLYHQ-UHFFFAOYSA-N
XLogP3.34
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate?
The IUPAC name of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate (CID 59583424) is methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate is CNC(=O)c1cc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate?
The InChIKey is PDFPPUCUSDLYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-11-18(26-27-28(11)10-12-4-5-16(22)17(23)6-12)20(30)25-15-8-13(19(29)24-2)7-14(9-15)21(31)32-3/h4-9H,10H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate?
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate has a molecular weight of 476.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate is sourced from PubChem (CID 59583424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).