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

C15H25F3N6 — CID 109472677

IUPAC2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)NCCC(F)(F)F
InChIInChI=1S/C15H25F3N6/c1-19-14(21-10-8-15(16,17)18)20-9-5-7-13-23-22-12-6-3-2-4-11-24(12)13/h2-11H2,1H3,(H2,19,20,21)
InChIKeyGMQWBNAQTIYJDA-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.05
Rot. Bonds6

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

2-methyl-1-[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 109472677) has the molecular formula C15H25F3N6 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-methyl-1-[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 Name2-methyl-1-[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 CID109472677
Molecular FormulaC15H25F3N6
Molecular Weight346.40 g/mol
Exact Mass346.21
IUPAC Name2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)NCCC(F)(F)F
InChIInChI=1S/C15H25F3N6/c1-19-14(21-10-8-15(16,17)18)20-9-5-7-13-23-22-12-6-3-2-4-11-24(12)13/h2-11H2,1H3,(H2,19,20,21)
InChIKeyGMQWBNAQTIYJDA-UHFFFAOYSA-N
XLogP2.05
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.05
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 2-methyl-1-[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 2-methyl-1-[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 109472677) is 2-methyl-1-[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 2-methyl-1-[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 2-methyl-1-[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 C/N=C(/NCCCc1nnc2n1CCCCC2)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[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 GMQWBNAQTIYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N6/c1-19-14(21-10-8-15(16,17)18)20-9-5-7-13-23-22-12-6-3-2-4-11-24(12)13/h2-11H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[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 346.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[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 109472677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).