1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide

C12H16N6O3 — CID 142314344

IUPAC1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide
SMILESCCCON1C(=O)N2CC(n3cc(C(N)=O)nn3)=CC1C2
InChIInChI=1S/C12H16N6O3/c1-2-3-21-18-9-4-8(5-16(6-9)12(18)20)17-7-10(11(13)19)14-15-17/h4,7,9H,2-3,5-6H2,1H3,(H2,13,19)
InChIKeyLNVDREOKBRCWDS-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.32
Rot. Bonds5

About 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide

1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide (PubChem CID 142314344) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide
PubChem CID142314344
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide
SMILESCCCON1C(=O)N2CC(n3cc(C(N)=O)nn3)=CC1C2
InChIInChI=1S/C12H16N6O3/c1-2-3-21-18-9-4-8(5-16(6-9)12(18)20)17-7-10(11(13)19)14-15-17/h4,7,9H,2-3,5-6H2,1H3,(H2,13,19)
InChIKeyLNVDREOKBRCWDS-UHFFFAOYSA-N
XLogP-0.32
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide (CID 142314344) is 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide is CCCON1C(=O)N2CC(n3cc(C(N)=O)nn3)=CC1C2.
What is the InChIKey of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide?
The InChIKey is LNVDREOKBRCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-2-3-21-18-9-4-8(5-16(6-9)12(18)20)17-7-10(11(13)19)14-15-17/h4,7,9H,2-3,5-6H2,1H3,(H2,13,19).
What are the key properties of 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide?
1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide has a molecular weight of 292.30 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 142314344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).