(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone

C11H18N4O — CID 79005614

IUPAC(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C11H18N4O/c1-11(2)4-3-6-15(7-5-11)10(16)9-8-12-14-13-9/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyADWUPDZAPWQMRF-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.46
Rot. Bonds1

About (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone

(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone (PubChem CID 79005614) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
PubChem CID79005614
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C11H18N4O/c1-11(2)4-3-6-15(7-5-11)10(16)9-8-12-14-13-9/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyADWUPDZAPWQMRF-UHFFFAOYSA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-methyl-4-(methylamino)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115304598
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 80662677
[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 131031529
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
CID 78968241
(4-piperidin-1-ylpiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 78968357
1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide
CID 110475443
(3-amino-1H-pyrazol-5-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283705
6-(4,4-dimethylazepane-1-carbonyl)pyridine-3-carbonitrile
CID 65281399
[4-(2-hydroxyethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 110475446
[4-(oxolan-2-ylmethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 78968015

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone (CID 79005614) is (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone is CC1(C)CCCN(C(=O)c2cn[nH]n2)CC1.
What is the InChIKey of (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is ADWUPDZAPWQMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-11(2)4-3-6-15(7-5-11)10(16)9-8-12-14-13-9/h8H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone?
(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 222.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 79005614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).