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

C23H16ClN5O2 — CID 16648940

IUPACN-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16ClN5O2/c1-14-21(23(30)25-17-9-5-8-16(24)12-17)26-28-29(14)18-10-11-20-19(13-18)22(31-27-20)15-6-3-2-4-7-15/h2-13H,1H3,(H,25,30)
InChIKeySXIAYBZIVFKFAZ-UHFFFAOYSA-N
MW429.87 g/mol
LogP5.29
Rot. Bonds4

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

N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (PubChem CID 16648940) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
PubChem CID16648940
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC NameN-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16ClN5O2/c1-14-21(23(30)25-17-9-5-8-16(24)12-17)26-28-29(14)18-10-11-20-19(13-18)22(31-27-20)15-6-3-2-4-7-15/h2-13H,1H3,(H,25,30)
InChIKeySXIAYBZIVFKFAZ-UHFFFAOYSA-N
XLogP5.29
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17014803
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-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
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
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-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845089

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (CID 16648940) is N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The InChIKey is SXIAYBZIVFKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-14-21(23(30)25-17-9-5-8-16(24)12-17)26-28-29(14)18-10-11-20-19(13-18)22(31-27-20)15-6-3-2-4-7-15/h2-13H,1H3,(H,25,30).
What are the key properties of N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide has a molecular weight of 429.87 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 16648940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).