3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine

C16H28N4 — CID 103561568

IUPAC3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine
SMILESCC(NC1CC(C(C)C)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H28N4/c1-11(2)13-9-14(10-13)17-12(3)16-19-18-15-7-5-4-6-8-20(15)16/h11-14,17H,4-10H2,1-3H3
InChIKeyJHOJWGAAASHQBB-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.09
Rot. Bonds4

About 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine

3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine (PubChem CID 103561568) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine
PubChem CID103561568
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine
SMILESCC(NC1CC(C(C)C)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H28N4/c1-11(2)13-9-14(10-13)17-12(3)16-19-18-15-7-5-4-6-8-20(15)16/h11-14,17H,4-10H2,1-3H3
InChIKeyJHOJWGAAASHQBB-UHFFFAOYSA-N
XLogP3.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
CID 24206116
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]amine dihydrochloride
CID 56722252
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 16227401
cis-(1R,3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 99625172
trans-(1S,3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 99625173
trans-(1R,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 99625174
cis-(1S,3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 99625175
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 112075968
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 112076096

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine?
The IUPAC name of 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine (CID 103561568) is 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine?
The canonical SMILES for 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine is CC(NC1CC(C(C)C)C1)c1nnc2n1CCCCC2.
What is the InChIKey of 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine?
The InChIKey is JHOJWGAAASHQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-11(2)13-9-14(10-13)17-12(3)16-19-18-15-7-5-4-6-8-20(15)16/h11-14,17H,4-10H2,1-3H3.
What are the key properties of 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine?
3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine has a molecular weight of 276.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 103561568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).