2-(3-methyltriazol-4-yl)-2-propylazepane

C12H22N4 — CID 114688469

IUPAC2-(3-methyltriazol-4-yl)-2-propylazepane
SMILESCCCC1(c2cnnn2C)CCCCCN1
InChIInChI=1S/C12H22N4/c1-3-7-12(8-5-4-6-9-13-12)11-10-14-15-16(11)2/h10,13H,3-9H2,1-2H3
InChIKeyXKSXZQBTRKAXFI-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.97
Rot. Bonds3

About 2-(3-methyltriazol-4-yl)-2-propylazepane

2-(3-methyltriazol-4-yl)-2-propylazepane (PubChem CID 114688469) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-(3-methyltriazol-4-yl)-2-propylazepane.

Molecular Properties

Compound Name2-(3-methyltriazol-4-yl)-2-propylazepane
PubChem CID114688469
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name2-(3-methyltriazol-4-yl)-2-propylazepane
SMILESCCCC1(c2cnnn2C)CCCCCN1
InChIInChI=1S/C12H22N4/c1-3-7-12(8-5-4-6-9-13-12)11-10-14-15-16(11)2/h10,13H,3-9H2,1-2H3
InChIKeyXKSXZQBTRKAXFI-UHFFFAOYSA-N
XLogP1.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(2-propylpyrrolidin-2-yl)pyrazole
CID 66467391
2-(2-ethylpyrazol-3-yl)-2-propylazepane
CID 79118018
2-phenyl-2-propylazepane
CID 79117631
2-(4-methoxy-1-propylpyrazol-5-yl)-2-propylazepane
CID 114657357
1-propyl-5-(2-propylpyrrolidin-2-yl)pyrazole
CID 66467395
5-(2-tert-butylpyrrolidin-2-yl)-1-methyltriazole
CID 114688275
1-phenyl-5-(2-propylpyrrolidin-2-yl)pyrazole
CID 107330715
2-(2,4-difluorophenyl)-2-propylazepane
CID 79118364
1-methyl-2-(2-propylpyrrolidin-2-yl)imidazole
CID 66467396
2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane
CID 114657333
2-(5-methylthiophen-2-yl)-2-propylazepane
CID 79117017
2-propyl-2-thiophen-3-ylazepane
CID 79117212

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyltriazol-4-yl)-2-propylazepane?
The IUPAC name of 2-(3-methyltriazol-4-yl)-2-propylazepane (CID 114688469) is 2-(3-methyltriazol-4-yl)-2-propylazepane.
What is the SMILES notation for 2-(3-methyltriazol-4-yl)-2-propylazepane?
The canonical SMILES for 2-(3-methyltriazol-4-yl)-2-propylazepane is CCCC1(c2cnnn2C)CCCCCN1.
What is the InChIKey of 2-(3-methyltriazol-4-yl)-2-propylazepane?
The InChIKey is XKSXZQBTRKAXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-7-12(8-5-4-6-9-13-12)11-10-14-15-16(11)2/h10,13H,3-9H2,1-2H3.
What are the key properties of 2-(3-methyltriazol-4-yl)-2-propylazepane?
2-(3-methyltriazol-4-yl)-2-propylazepane has a molecular weight of 222.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyltriazol-4-yl)-2-propylazepane is sourced from PubChem (CID 114688469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).