2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide

C17H15N5O2 — CID 142632899

IUPAC2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide
SMILESNc1ccc(-n2cncn2)cc1C(=O)NCc1ccc2c(c1)CO2
InChIInChI=1S/C17H15N5O2/c18-15-3-2-13(22-10-19-9-21-22)6-14(15)17(23)20-7-11-1-4-16-12(5-11)8-24-16/h1-6,9-10H,7-8,18H2,(H,20,23)
InChIKeyMCDJEELHAVUIBE-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.67
Rot. Bonds4

About 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide

2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide (PubChem CID 142632899) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide
PubChem CID142632899
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide
SMILESNc1ccc(-n2cncn2)cc1C(=O)NCc1ccc2c(c1)CO2
InChIInChI=1S/C17H15N5O2/c18-15-3-2-13(22-10-19-9-21-22)6-14(15)17(23)20-7-11-1-4-16-12(5-11)8-24-16/h1-6,9-10H,7-8,18H2,(H,20,23)
InChIKeyMCDJEELHAVUIBE-UHFFFAOYSA-N
XLogP1.67
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 19701841
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
CID 146087508
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732214
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 9292314
3,5-dichloro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 167814570
4-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-3-carboxamide
CID 59802783
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
2-[(3-nitrophenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55964255
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
2-fluoro-5-morpholin-4-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732332

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide (CID 142632899) is 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide is Nc1ccc(-n2cncn2)cc1C(=O)NCc1ccc2c(c1)CO2.
What is the InChIKey of 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is MCDJEELHAVUIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c18-15-3-2-13(22-10-19-9-21-22)6-14(15)17(23)20-7-11-1-4-16-12(5-11)8-24-16/h1-6,9-10H,7-8,18H2,(H,20,23).
What are the key properties of 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide?
2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 321.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 142632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).