N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C13H14N4O2 — CID 104817854

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCOc1n[nH]c(NC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C13H14N4O2/c1-2-19-13-15-12(16-17-13)14-11(18)10-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyKLNDBMOPUQVPCY-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.48
Rot. Bonds4

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 104817854) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID104817854
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCOc1n[nH]c(NC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C13H14N4O2/c1-2-19-13-15-12(16-17-13)14-11(18)10-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyKLNDBMOPUQVPCY-UHFFFAOYSA-N
XLogP1.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)cyclopropanecarboxamide
CID 104817634
(2R,5S)-5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102945672
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127200
N-(5-propan-2-yl-1H-pyrazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 112692653
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
CID 104818136
2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide
CID 104817564
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
N-[5-(1-methylimidazol-2-yl)-1H-pyrazol-3-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 166230189
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylpiperidine-1-carboxamide
CID 113456556
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
CID 104818354
N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 116798436

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 104817854) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CCOc1n[nH]c(NC(=O)C2Cc3ccccc32)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is KLNDBMOPUQVPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-19-13-15-12(16-17-13)14-11(18)10-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 258.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 104817854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).