2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane

C16H30N4 — CID 79117211

IUPAC2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane
SMILESCCCC1(Cc2ncnn2CC(C)C)CCCCCN1
InChIInChI=1S/C16H30N4/c1-4-8-16(9-6-5-7-10-18-16)11-15-17-13-19-20(15)12-14(2)3/h13-14,18H,4-12H2,1-3H3
InChIKeySJOBGTSELYAQOV-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.18
Rot. Bonds6

About 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane

2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane (PubChem CID 79117211) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane
PubChem CID79117211
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane
SMILESCCCC1(Cc2ncnn2CC(C)C)CCCCCN1
InChIInChI=1S/C16H30N4/c1-4-8-16(9-6-5-7-10-18-16)11-15-17-13-19-20(15)12-14(2)3/h13-14,18H,4-12H2,1-3H3
InChIKeySJOBGTSELYAQOV-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane
CID 79119255
[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclooctyl]methanamine
CID 80602977
1-(2-ethylpyrrolidin-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116608326
5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 66466460
5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
CID 66468320
1-methyl-2-[(2-propylpyrrolidin-2-yl)methyl]imidazole
CID 79760630
2,2-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclopentan-1-ol
CID 79862641
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane
CID 79118751
1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclopropyl]ethanone
CID 106796910
1-[1-(2-methylpropyl)cyclopentyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999937
1-[1-(aminomethyl)cycloheptyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116602254
3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile
CID 79865366

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane?
The IUPAC name of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane (CID 79117211) is 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane?
The canonical SMILES for 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane is CCCC1(Cc2ncnn2CC(C)C)CCCCCN1.
What is the InChIKey of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane?
The InChIKey is SJOBGTSELYAQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-8-16(9-6-5-7-10-18-16)11-15-17-13-19-20(15)12-14(2)3/h13-14,18H,4-12H2,1-3H3.
What are the key properties of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane?
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane has a molecular weight of 278.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane is sourced from PubChem (CID 79117211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).