N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine

C13H25N5 — CID 107173415

IUPACN-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine
SMILESCC(C)n1ncnc1CN(C)C1CCCNCC1
InChIInChI=1S/C13H25N5/c1-11(2)18-13(15-10-16-18)9-17(3)12-5-4-7-14-8-6-12/h10-12,14H,4-9H2,1-3H3
InChIKeyZFRYSBRWLCQFEJ-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.43
Rot. Bonds4

About N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine

N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine (PubChem CID 107173415) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine
PubChem CID107173415
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC NameN-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine
SMILESCC(C)n1ncnc1CN(C)C1CCCNCC1
InChIInChI=1S/C13H25N5/c1-11(2)18-13(15-10-16-18)9-17(3)12-5-4-7-14-8-6-12/h10-12,14H,4-9H2,1-3H3
InChIKeyZFRYSBRWLCQFEJ-UHFFFAOYSA-N
XLogP1.43
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(1-methylimidazol-2-yl)methyl]azepan-4-amine
CID 63904236
4-[1-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 112563844
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-amine
CID 104974370
N-(piperidin-2-ylmethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 106632071
N-[[4-(difluoromethyl)phenyl]methyl]-N-methylazepan-4-amine;hydrochloride
CID 120845420
4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane
CID 103983894
N-[(2-propan-2-ylpyrazol-3-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844953
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-N-methylazepan-4-amine
CID 104974401
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone
CID 116568448
N-[(1,3-diethylpyrazol-5-yl)methyl]-N-methylazepan-4-amine
CID 107173417
N-(furan-2-ylmethyl)-N-methylazepan-4-amine
CID 63902730

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine?
The IUPAC name of N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine (CID 107173415) is N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine is CC(C)n1ncnc1CN(C)C1CCCNCC1.
What is the InChIKey of N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine?
The InChIKey is ZFRYSBRWLCQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-11(2)18-13(15-10-16-18)9-17(3)12-5-4-7-14-8-6-12/h10-12,14H,4-9H2,1-3H3.
What are the key properties of N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine?
N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine has a molecular weight of 251.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 107173415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).