2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide

C12H17N5O2 — CID 74611271

IUPAC2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)Nc2ncn[nH]2)C2CCCCC2N1
InChIInChI=1S/C12H17N5O2/c18-10-5-8(7-3-1-2-4-9(7)15-10)11(19)16-12-13-6-14-17-12/h6-9H,1-5H2,(H,15,18)(H2,13,14,16,17,19)
InChIKeyGUDSIUQGKOAKHK-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.44
Rot. Bonds2

About 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide

2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide (PubChem CID 74611271) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide
PubChem CID74611271
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)Nc2ncn[nH]2)C2CCCCC2N1
InChIInChI=1S/C12H17N5O2/c18-10-5-8(7-3-1-2-4-9(7)15-10)11(19)16-12-13-6-14-17-12/h6-9H,1-5H2,(H,15,18)(H2,13,14,16,17,19)
InChIKeyGUDSIUQGKOAKHK-UHFFFAOYSA-N
XLogP0.44
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide?
The IUPAC name of 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide (CID 74611271) is 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide?
The canonical SMILES for 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide is O=C1CC(C(=O)Nc2ncn[nH]2)C2CCCCC2N1.
What is the InChIKey of 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide?
The InChIKey is GUDSIUQGKOAKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-10-5-8(7-3-1-2-4-9(7)15-10)11(19)16-12-13-6-14-17-12/h6-9H,1-5H2,(H,15,18)(H2,13,14,16,17,19).
What are the key properties of 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide?
2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(1H-1,2,4-triazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 74611271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).