1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile

C15H16N6O — CID 139021935

IUPAC1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C(=O)N1CCCCc2cccnc21)n1cnc(C#N)n1
InChIInChI=1S/C15H16N6O/c1-11(21-10-18-13(9-16)19-21)15(22)20-8-3-2-5-12-6-4-7-17-14(12)20/h4,6-7,10-11H,2-3,5,8H2,1H3
InChIKeyPHOADTCBKKHINP-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.48
Rot. Bonds2

About 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile

1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile (PubChem CID 139021935) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile
PubChem CID139021935
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C(=O)N1CCCCc2cccnc21)n1cnc(C#N)n1
InChIInChI=1S/C15H16N6O/c1-11(21-10-18-13(9-16)19-21)15(22)20-8-3-2-5-12-6-4-7-17-14(12)20/h4,6-7,10-11H,2-3,5,8H2,1H3
InChIKeyPHOADTCBKKHINP-UHFFFAOYSA-N
XLogP1.48
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 60710126
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one
CID 138030471
ethane;bis(1-methyl-3,4-dihydro-2H-1,8-naphthyridine);bis(2-methylpropane)
CID 159492858
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51168048
3,4-dihydro-2H-1,8-naphthyridin-1-yl-(4-iodo-3-methylphenyl)methanone
CID 166241202
N-[(3R)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 154591723
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 4883425
ethane;1-methyl-3,4-dihydro-2H-1,8-naphthyridine
CID 91237685
tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
CID 139048627
1-[2-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-2-oxoethyl]-3-methoxyazepan-2-one
CID 139014321

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile (CID 139021935) is 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile is CC(C(=O)N1CCCCc2cccnc21)n1cnc(C#N)n1.
What is the InChIKey of 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is PHOADTCBKKHINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-11(21-10-18-13(9-16)19-21)15(22)20-8-3-2-5-12-6-4-7-17-14(12)20/h4,6-7,10-11H,2-3,5,8H2,1H3.
What are the key properties of 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile?
1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 139021935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).