N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide

C17H13N5O2 — CID 167957891

IUPACN-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide
SMILESO=C(Nc1ccccc1Cn1cncn1)c1nc2ccccc2o1
InChIInChI=1S/C17H13N5O2/c23-16(17-21-14-7-3-4-8-15(14)24-17)20-13-6-2-1-5-12(13)9-22-11-18-10-19-22/h1-8,10-11H,9H2,(H,20,23)
InChIKeyFXZOIBVQVPFFPR-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.72
Rot. Bonds4

About N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide

N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 167957891) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide
PubChem CID167957891
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide
SMILESO=C(Nc1ccccc1Cn1cncn1)c1nc2ccccc2o1
InChIInChI=1S/C17H13N5O2/c23-16(17-21-14-7-3-4-8-15(14)24-17)20-13-6-2-1-5-12(13)9-22-11-18-10-19-22/h1-8,10-11H,9H2,(H,20,23)
InChIKeyFXZOIBVQVPFFPR-UHFFFAOYSA-N
XLogP2.72
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 47064609
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
5-fluoro-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1H-indole-2-carboxamide
CID 86822053
3-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87031833
2-(4-iodophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55908267
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
CID 138740832
(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
CID 124846633
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 87031870
2-(4-bromophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55907752
2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 55908667
(E)-3-(2-cyanophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enamide
CID 55908015
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55908008

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide (CID 167957891) is N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide is O=C(Nc1ccccc1Cn1cncn1)c1nc2ccccc2o1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is FXZOIBVQVPFFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c23-16(17-21-14-7-3-4-8-15(14)24-17)20-13-6-2-1-5-12(13)9-22-11-18-10-19-22/h1-8,10-11H,9H2,(H,20,23).
What are the key properties of N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide?
N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 167957891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).