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

C27H25N5O2 — CID 17015341

IUPACN-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCCCCc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1
InChIInChI=1S/C27H25N5O2/c1-3-4-8-19-11-13-21(14-12-19)28-27(33)25-18(2)32(31-29-25)22-15-16-24-23(17-22)26(34-30-24)20-9-6-5-7-10-20/h5-7,9-17H,3-4,8H2,1-2H3,(H,28,33)
InChIKeyUNBAOEFMOPYRJE-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.98
Rot. Bonds7

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

N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (PubChem CID 17015341) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
PubChem CID17015341
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCCCCc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1
InChIInChI=1S/C27H25N5O2/c1-3-4-8-19-11-13-21(14-12-19)28-27(33)25-18(2)32(31-29-25)22-15-16-24-23(17-22)26(34-30-24)20-9-6-5-7-10-20/h5-7,9-17H,3-4,8H2,1-2H3,(H,28,33)
InChIKeyUNBAOEFMOPYRJE-UHFFFAOYSA-N
XLogP5.98
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845089
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
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353
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
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-prop-2-enyltriazole-4-carboxamide
CID 17014808
N-(2,4-dimethoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845104
5-methyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86901245

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The IUPAC name of N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (CID 17015341) is N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is CCCCc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The InChIKey is UNBAOEFMOPYRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-3-4-8-19-11-13-21(14-12-19)28-27(33)25-18(2)32(31-29-25)22-15-16-24-23(17-22)26(34-30-24)20-9-6-5-7-10-20/h5-7,9-17H,3-4,8H2,1-2H3,(H,28,33).
What are the key properties of N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 17015341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).