methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

C19H17ClN4O3 — CID 9152403

IUPACmethyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C
InChIInChI=1S/C19H17ClN4O3/c1-11-8-9-13(20)10-16(11)24-12(2)17(22-23-24)18(25)21-15-7-5-4-6-14(15)19(26)27-3/h4-10H,1-3H3,(H,21,25)
InChIKeyWAWSKXBBEPWQGA-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (PubChem CID 9152403) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
PubChem CID9152403
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Namemethyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C
InChIInChI=1S/C19H17ClN4O3/c1-11-8-9-13(20)10-16(11)24-12(2)17(22-23-24)18(25)21-15-7-5-4-6-14(15)19(26)27-3/h4-10H,1-3H3,(H,21,25)
InChIKeyWAWSKXBBEPWQGA-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

N-(5-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 2141051
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221
N-(5-chloro-2-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7184617
1-(5-chloro-2-methylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyltriazole-4-carboxamide
CID 9151580
1-(5-chloro-2-methylphenyl)-N-cyclopentyl-5-methyltriazole-4-carboxamide
CID 44782567
propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836328
N-(2,4-difluorophenyl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 7184924
N-(3-chlorophenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2141172
1-(2-chloro-5-methylphenyl)-N-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 9152359
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
methyl 2-[(2,5-dichlorophenyl)carbamoylamino]benzoate
CID 12761941
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (CID 9152403) is methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C.
What is the InChIKey of methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The InChIKey is WAWSKXBBEPWQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-8-9-13(20)10-16(11)24-12(2)17(22-23-24)18(25)21-15-7-5-4-6-14(15)19(26)27-3/h4-10H,1-3H3,(H,21,25).
What are the key properties of methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
methyl 2-[[1-(5-chloro-2-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 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 9152403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).