(2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

C13H22N4O — CID 104691203

IUPAC(2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CCCCCC2CC)n[nH]1
InChIInChI=1S/C13H22N4O/c1-3-10-8-6-5-7-9-17(10)13(18)12-14-11(4-2)15-16-12/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyXIOJTJHWXLWAOD-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.16
Rot. Bonds3

About (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

(2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 104691203) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID104691203
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CCCCCC2CC)n[nH]1
InChIInChI=1S/C13H22N4O/c1-3-10-8-6-5-7-9-17(10)13(18)12-14-11(4-2)15-16-12/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyXIOJTJHWXLWAOD-UHFFFAOYSA-N
XLogP2.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 47138885
methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate
CID 114009914
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(5-ethyl-1H-1,2,4-triazol-3-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755340
5-ethyl-3-(2-ethylpiperidine-1-carbonyl)-1H-pyrazole-4-sulfonamide
CID 65386781
[(2R)-2-ethylpiperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 36703026
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 115301600
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
3-(2-ethylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 53270959

Frequently Asked Questions

What is the IUPAC name of (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (CID 104691203) is (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is CCc1nc(C(=O)N2CCCCCC2CC)n[nH]1.
What is the InChIKey of (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is XIOJTJHWXLWAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-3-10-8-6-5-7-9-17(10)13(18)12-14-11(4-2)15-16-12/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
(2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylazepan-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 104691203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).