N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide

C24H18ClN5O2 — CID 17015353

IUPACN-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H18ClN5O2/c1-15-22(24(31)26-14-16-5-3-2-4-6-16)27-29-30(15)19-11-12-21-20(13-19)23(32-28-21)17-7-9-18(25)10-8-17/h2-13H,14H2,1H3,(H,26,31)
InChIKeyCNOBQAUTBCCCJM-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.97
Rot. Bonds5

About N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide

N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide (PubChem CID 17015353) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
PubChem CID17015353
Molecular FormulaC24H18ClN5O2
Molecular Weight443.89 g/mol
Exact Mass443.11
IUPAC NameN-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H18ClN5O2/c1-15-22(24(31)26-14-16-5-3-2-4-6-16)27-29-30(15)19-11-12-21-20(13-19)23(32-28-21)17-7-9-18(25)10-8-17/h2-13H,14H2,1H3,(H,26,31)
InChIKeyCNOBQAUTBCCCJM-UHFFFAOYSA-N
XLogP4.97
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 17015386
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-prop-2-enyltriazole-4-carboxamide
CID 17014808
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
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
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide
CID 17015379
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648933
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521
N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 17015341
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide (CID 17015353) is N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is CNOBQAUTBCCCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-15-22(24(31)26-14-16-5-3-2-4-6-16)27-29-30(15)19-11-12-21-20(13-19)23(32-28-21)17-7-9-18(25)10-8-17/h2-13H,14H2,1H3,(H,26,31).
What are the key properties of N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 17015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).