N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide

C26H23N5O3 — CID 43845089

IUPACN-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2ccc(OC)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C26H23N5O3/c1-3-7-23-24(26(32)27-18-10-13-20(33-2)14-11-18)28-30-31(23)19-12-15-22-21(16-19)25(34-29-22)17-8-5-4-6-9-17/h4-6,8-16H,3,7H2,1-2H3,(H,27,32)
InChIKeySZYLUWGQJYMALB-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.29
Rot. Bonds7

About N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide

N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide (PubChem CID 43845089) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
PubChem CID43845089
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2ccc(OC)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C26H23N5O3/c1-3-7-23-24(26(32)27-18-10-13-20(33-2)14-11-18)28-30-31(23)19-12-15-22-21(16-19)25(34-29-22)17-8-5-4-6-9-17/h4-6,8-16H,3,7H2,1-2H3,(H,27,32)
InChIKeySZYLUWGQJYMALB-UHFFFAOYSA-N
XLogP5.29
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845104
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 17015341
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648933
N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648940
1-(4-methoxyphenyl)-N,5-dipropyltriazole-4-carboxamide
CID 17015604
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
N-(4-butylphenyl)-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651864
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 17015386
N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17014803
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide (CID 43845089) is N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)Nc2ccc(OC)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide?
The InChIKey is SZYLUWGQJYMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-3-7-23-24(26(32)27-18-10-13-20(33-2)14-11-18)28-30-31(23)19-12-15-22-21(16-19)25(34-29-22)17-8-5-4-6-9-17/h4-6,8-16H,3,7H2,1-2H3,(H,27,32).
What are the key properties of N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide?
N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 43845089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).