methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate

C19H16F3N5O3 — CID 1298119

IUPACmethyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H16F3N5O3/c1-30-16(28)14-7-2-3-8-15(14)24-18(29)25-17-23-11-27(26-17)10-12-5-4-6-13(9-12)19(20,21)22/h2-9,11H,10H2,1H3,(H2,24,25,26,29)
InChIKeyKPYAHFSAEVJRBC-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.78
Rot. Bonds5

About methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate

methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate (PubChem CID 1298119) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate
PubChem CID1298119
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Namemethyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H16F3N5O3/c1-30-16(28)14-7-2-3-8-15(14)24-18(29)25-17-23-11-27(26-17)10-12-5-4-6-13(9-12)19(20,21)22/h2-9,11H,10H2,1H3,(H2,24,25,26,29)
InChIKeyKPYAHFSAEVJRBC-UHFFFAOYSA-N
XLogP3.78
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)benzoate
CID 4305270
Methyl 4-{6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 135515087
Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 666873
ethyl 3-(5-amino-1-(4-(trifluoromethyl)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944096
methyl 2-(3-(1H-tetrazol-1-yl)benzamido)benzoate
CID 16367871
ethyl 4-[({1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}carbamothioyl)amino]benzoate
CID 1296331
Ethyl 4-({[7-(2-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]carbonyl}amino)benzoate
CID 2943277
Methyl 5-fluoro-2-(1,2,4-triazol-4-yl)benzoate
CID 54253380
Methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate
CID 54386147
Methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 58120174
Methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate
CID 154686592
methyl 2-{[(3-nitro-1H-1,2,4-triazol-1-yl)acetyl]amino}benzoate
CID 757563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate (CID 1298119) is methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate?
The InChIKey is KPYAHFSAEVJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-30-16(28)14-7-2-3-8-15(14)24-18(29)25-17-23-11-27(26-17)10-12-5-4-6-13(9-12)19(20,21)22/h2-9,11H,10H2,1H3,(H2,24,25,26,29).
What are the key properties of methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate?
methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate has a molecular weight of 419.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 1298119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).