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

C14H23F3N6 — CID 109472535

IUPAC2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)NCCC(F)(F)F
InChIInChI=1S/C14H23F3N6/c1-18-13(20-9-7-14(15,16)17)19-8-6-12-22-21-11-5-3-2-4-10-23(11)12/h2-10H2,1H3,(H2,18,19,20)
InChIKeyYSQGQYSQHKJDLW-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.66
Rot. Bonds5

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

2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472535) has the molecular formula C14H23F3N6 and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472535
Molecular FormulaC14H23F3N6
Molecular Weight332.37 g/mol
Exact Mass332.19
IUPAC Name2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)NCCC(F)(F)F
InChIInChI=1S/C14H23F3N6/c1-18-13(20-9-7-14(15,16)17)19-8-6-12-22-21-11-5-3-2-4-10-23(11)12/h2-10H2,1H3,(H2,18,19,20)
InChIKeyYSQGQYSQHKJDLW-UHFFFAOYSA-N
XLogP1.66
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472535) is 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCc1nnc2n1CCCCC2)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YSQGQYSQHKJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N6/c1-18-13(20-9-7-14(15,16)17)19-8-6-12-22-21-11-5-3-2-4-10-23(11)12/h2-10H2,1H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 332.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).