methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

C19H17ClN4O3 — CID 16649515

IUPACmethyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)c1
InChIInChI=1S/C19H17ClN4O3/c1-11-7-8-15(10-16(11)20)24-12(2)17(22-23-24)18(25)21-14-6-4-5-13(9-14)19(26)27-3/h4-10H,1-3H3,(H,21,25)
InChIKeyXARWLGZOLOIGIG-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.58
Rot. Bonds4

About methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (PubChem CID 16649515) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
PubChem CID16649515
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Namemethyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)c1
InChIInChI=1S/C19H17ClN4O3/c1-11-7-8-15(10-16(11)20)24-12(2)17(22-23-24)18(25)21-14-6-4-5-13(9-14)19(26)27-3/h4-10H,1-3H3,(H,21,25)
InChIKeyXARWLGZOLOIGIG-UHFFFAOYSA-N
XLogP3.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 7184539
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450
1-(4-chloro-3-methylphenyl)-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 43845137
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
1-(3,4-dimethylphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 2144863
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (CID 16649515) is methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)c1.
What is the InChIKey of methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The InChIKey is XARWLGZOLOIGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-7-8-15(10-16(11)20)24-12(2)17(22-23-24)18(25)21-14-6-4-5-13(9-14)19(26)27-3/h4-10H,1-3H3,(H,21,25).
What are the key properties of methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate has a molecular weight of 384.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16649515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).