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

C16H27F3N6 — CID 109472083

IUPAC1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1nnc2n1CCCCC2)NCCC(F)(F)F
InChIInChI=1S/C16H27F3N6/c1-2-20-15(22-11-9-16(17,18)19)21-10-6-8-14-24-23-13-7-4-3-5-12-25(13)14/h2-12H2,1H3,(H2,20,21,22)
InChIKeyHGXNBZMIXURVTE-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.44
Rot. Bonds7

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

1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472083) has the molecular formula C16H27F3N6 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472083
Molecular FormulaC16H27F3N6
Molecular Weight360.43 g/mol
Exact Mass360.22
IUPAC Name1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1nnc2n1CCCCC2)NCCC(F)(F)F
InChIInChI=1S/C16H27F3N6/c1-2-20-15(22-11-9-16(17,18)19)21-10-6-8-14-24-23-13-7-4-3-5-12-25(13)14/h2-12H2,1H3,(H2,20,21,22)
InChIKeyHGXNBZMIXURVTE-UHFFFAOYSA-N
XLogP2.44
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472083) is 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCc1nnc2n1CCCCC2)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HGXNBZMIXURVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6/c1-2-20-15(22-11-9-16(17,18)19)21-10-6-8-14-24-23-13-7-4-3-5-12-25(13)14/h2-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 360.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).