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

C12H12N4O2 — CID 83102490

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCOc1n[nH]c(NC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C12H12N4O2/c1-18-12-14-11(15-16-12)13-10(17)9-6-7-4-2-3-5-8(7)9/h2-5,9H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeySWGAQTKXANSRKE-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.09
Rot. Bonds3

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

N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 83102490) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID83102490
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCOc1n[nH]c(NC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C12H12N4O2/c1-18-12-14-11(15-16-12)13-10(17)9-6-7-4-2-3-5-8(7)9/h2-5,9H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeySWGAQTKXANSRKE-UHFFFAOYSA-N
XLogP1.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 83102490) is N-(3-methoxy-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-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is COc1n[nH]c(NC(=O)C2Cc3ccccc32)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is SWGAQTKXANSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-18-12-14-11(15-16-12)13-10(17)9-6-7-4-2-3-5-8(7)9/h2-5,9H,6H2,1H3,(H2,13,14,15,16,17).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 244.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 83102490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).