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

C13H24N4 — CID 79119255

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane
SMILESCCCC1(Cc2ncnn2C)CCCCCN1
InChIInChI=1S/C13H24N4/c1-3-7-13(8-5-4-6-9-15-13)10-12-14-11-16-17(12)2/h11,15H,3-10H2,1-2H3
InChIKeyFLJPJSGXLBQNFB-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.06
Rot. Bonds4

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

2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane (PubChem CID 79119255) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane
PubChem CID79119255
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane
SMILESCCCC1(Cc2ncnn2C)CCCCCN1
InChIInChI=1S/C13H24N4/c1-3-7-13(8-5-4-6-9-15-13)10-12-14-11-16-17(12)2/h11,15H,3-10H2,1-2H3
InChIKeyFLJPJSGXLBQNFB-UHFFFAOYSA-N
XLogP2.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-propylazepane
CID 79117211
1-methyl-2-[(2-propylpyrrolidin-2-yl)methyl]imidazole
CID 79760630
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propylazepane
CID 79118751
5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 66466460
2-[(4-methylphenyl)methyl]-2-propylpiperidine
CID 115058989
2-[(2,6-difluorophenyl)methyl]-2-propylazepane
CID 114932369
2-[(4-tert-butylphenyl)methyl]-2-propylazepane
CID 79119066
4-bromo-1,3-dimethyl-5-[(2-propylpyrrolidin-2-yl)methyl]pyrazole
CID 66468066
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 66025326
2-[(1-cyclopentylpyrazol-3-yl)methyl]-2-propylazepane
CID 79119222
2,2-dipropylpyrrolidine
CID 13332418
2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane
CID 102619096

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane (CID 79119255) is 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane is CCCC1(Cc2ncnn2C)CCCCCN1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane?
The InChIKey is FLJPJSGXLBQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-3-7-13(8-5-4-6-9-15-13)10-12-14-11-16-17(12)2/h11,15H,3-10H2,1-2H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane?
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane has a molecular weight of 236.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane is sourced from PubChem (CID 79119255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).