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

C22H34N6S — CID 111637430

IUPAC1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCC1(c2cccs2)CCCCC1
InChIInChI=1S/C22H34N6S/c1-2-23-21(24-16-20-27-26-19-11-5-3-8-14-28(19)20)25-17-22(12-6-4-7-13-22)18-10-9-15-29-18/h9-10,15H,2-8,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyHLOZEXQKAUVPST-UHFFFAOYSA-N
MW414.62 g/mol
LogP4.02
Rot. Bonds6

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

1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine (PubChem CID 111637430) has the molecular formula C22H34N6S and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
PubChem CID111637430
Molecular FormulaC22H34N6S
Molecular Weight414.62 g/mol
Exact Mass414.26
IUPAC Name1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCC1(c2cccs2)CCCCC1
InChIInChI=1S/C22H34N6S/c1-2-23-21(24-16-20-27-26-19-11-5-3-8-14-28(19)20)25-17-22(12-6-4-7-13-22)18-10-9-15-29-18/h9-10,15H,2-8,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyHLOZEXQKAUVPST-UHFFFAOYSA-N
XLogP4.02
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111852465
1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258528
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637111
1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111349032
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109470126
1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259959
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637119
1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258320
1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110992009
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109469102
1-ethyl-3-(4-hydroxycyclohexyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111189972
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine (CID 111637430) is 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC1(c2cccs2)CCCCC1.
What is the InChIKey of 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
The InChIKey is HLOZEXQKAUVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S/c1-2-23-21(24-16-20-27-26-19-11-5-3-8-14-28(19)20)25-17-22(12-6-4-7-13-22)18-10-9-15-29-18/h9-10,15H,2-8,11-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine has a molecular weight of 414.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111637430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).