5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide

C25H21N5O2 — CID 43836988

IUPAC5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(C)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C25H21N5O2/c1-3-22-23(25(31)26-18-11-9-16(2)10-12-18)27-29-30(22)19-13-14-21-20(15-19)24(32-28-21)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,26,31)
InChIKeyREXYOKPBLSSDQU-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.20
Rot. Bonds5

About 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide

5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (PubChem CID 43836988) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
PubChem CID43836988
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(C)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C25H21N5O2/c1-3-22-23(25(31)26-18-11-9-16(2)10-12-18)27-29-30(22)19-13-14-21-20(15-19)24(32-28-21)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,26,31)
InChIKeyREXYOKPBLSSDQU-UHFFFAOYSA-N
XLogP5.20
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845089
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648933
N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 17015341
N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648940
N-(2,4-dimethoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845104
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
5-ethyl-N,1-diphenyltriazole-4-carboxamide
CID 15944220
5-ethyl-N-(4-fluorophenyl)-1-phenyltriazole-4-carboxamide
CID 15944151
N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17014803
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 17015386
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The IUPAC name of 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (CID 43836988) is 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The canonical SMILES for 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is CCc1c(C(=O)Nc2ccc(C)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The InChIKey is REXYOKPBLSSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-3-22-23(25(31)26-18-11-9-16(2)10-12-18)27-29-30(22)19-13-14-21-20(15-19)24(32-28-21)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,26,31).
What are the key properties of 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 43836988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).