1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

C20H16ClN5O2 — CID 71547033

IUPAC1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cc(-c3ccccc3)no2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5O2/c1-13-19(23-25-26(13)16-9-7-15(21)8-10-16)20(27)22-12-17-11-18(24-28-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,27)
InChIKeyMGCIYZJTECFEFZ-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 71547033) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID71547033
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cc(-c3ccccc3)no2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5O2/c1-13-19(23-25-26(13)16-9-7-15(21)8-10-16)20(27)22-12-17-11-18(24-28-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,27)
InChIKeyMGCIYZJTECFEFZ-UHFFFAOYSA-N
XLogP3.81
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (CID 71547033) is 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2cc(-c3ccccc3)no2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is MGCIYZJTECFEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-13-19(23-25-26(13)16-9-7-15(21)8-10-16)20(27)22-12-17-11-18(24-28-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,27).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 71547033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).