1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C16H28N6 — CID 110992009

IUPAC1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NC1CCCC1
InChIInChI=1S/C16H28N6/c1-2-17-16(19-13-8-5-6-9-13)18-12-15-21-20-14-10-4-3-7-11-22(14)15/h13H,2-12H2,1H3,(H2,17,18,19)
InChIKeyHPKYXUUNYIFOTR-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.00
Rot. Bonds4

About 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 110992009) has the molecular formula C16H28N6 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID110992009
Molecular FormulaC16H28N6
Molecular Weight304.44 g/mol
Exact Mass304.24
IUPAC Name1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NC1CCCC1
InChIInChI=1S/C16H28N6/c1-2-17-16(19-13-8-5-6-9-13)18-12-15-21-20-14-10-4-3-7-11-22(14)15/h13H,2-12H2,1H3,(H2,17,18,19)
InChIKeyHPKYXUUNYIFOTR-UHFFFAOYSA-N
XLogP2.00
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111189972
1-cyclopropyl-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110988587
1-cyclohexyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072641
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111576301
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109437951
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111917825
1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111136483
1-(3-butoxypropyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111239821
1-ethyl-3-(2-methylsulfanylethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111343803
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109457483
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111611512
1-cyclohexyl-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 110958740

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 110992009) is 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is HPKYXUUNYIFOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6/c1-2-17-16(19-13-8-5-6-9-13)18-12-15-21-20-14-10-4-3-7-11-22(14)15/h13H,2-12H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 304.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 110992009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).