(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C19H16ClN3O3 — CID 42920943

IUPAC(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)c2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3/c1-12(17(24)14-6-4-3-5-7-14)26-19(25)18-21-13(2)23(22-18)16-10-8-15(20)9-11-16/h3-12H,1-2H3
InChIKeyNCUXRQZATGMNHR-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.66
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 42920943) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID42920943
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)c2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3/c1-12(17(24)14-6-4-3-5-7-14)26-19(25)18-21-13(2)23(22-18)16-10-8-15(20)9-11-16/h3-12H,1-2H3
InChIKeyNCUXRQZATGMNHR-UHFFFAOYSA-N
XLogP3.66
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 17468747
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098975
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576178
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
1-(4-chlorophenyl)-N-(cyclopropylmethyl)-5-methyl-N-(1-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 86876173
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 86832361
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098986
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2458718

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 42920943) is (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)OC(C)C(=O)c2ccccc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is NCUXRQZATGMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-12(17(24)14-6-4-3-5-7-14)26-19(25)18-21-13(2)23(22-18)16-10-8-15(20)9-11-16/h3-12H,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 42920943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).