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

C25H20ClN5O2 — CID 17015386

IUPAC1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H20ClN5O2/c1-16-23(25(32)27-14-13-17-5-3-2-4-6-17)28-30-31(16)20-11-12-22-21(15-20)24(33-29-22)18-7-9-19(26)10-8-18/h2-12,15H,13-14H2,1H3,(H,27,32)
InChIKeyCWDYGLLBSYBZEC-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.01
Rot. Bonds6

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

1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 17015386) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID17015386
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H20ClN5O2/c1-16-23(25(32)27-14-13-17-5-3-2-4-6-17)28-30-31(16)20-11-12-22-21(15-20)24(33-29-22)18-7-9-19(26)10-8-18/h2-12,15H,13-14H2,1H3,(H,27,32)
InChIKeyCWDYGLLBSYBZEC-UHFFFAOYSA-N
XLogP5.01
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-prop-2-enyltriazole-4-carboxamide
CID 17014808
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide
CID 17015379
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521
N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17014803
N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648940
N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 17015341
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648933
N-[2-(3-chlorophenyl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874855
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
3-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl]-2,1-benzoxazole-5-carboxamide
CID 22575642

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide (CID 17015386) is 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide is Cc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is CWDYGLLBSYBZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-16-23(25(32)27-14-13-17-5-3-2-4-6-17)28-30-31(16)20-11-12-22-21(15-20)24(33-29-22)18-7-9-19(26)10-8-18/h2-12,15H,13-14H2,1H3,(H,27,32).
What are the key properties of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide?
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 17015386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).