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

C18H25FN6 — CID 111307106

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN6/c1-20-18(24(2)13-14-7-9-15(19)10-8-14)21-12-17-23-22-16-6-4-3-5-11-25(16)17/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyDZHRXWVNTIUOTC-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.35
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111307106) has the molecular formula C18H25FN6 and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID111307106
Molecular FormulaC18H25FN6
Molecular Weight344.44 g/mol
Exact Mass344.21
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN6/c1-20-18(24(2)13-14-7-9-15(19)10-8-14)21-12-17-23-22-16-6-4-3-5-11-25(16)17/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyDZHRXWVNTIUOTC-UHFFFAOYSA-N
XLogP2.35
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-benzyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110951588
1-benzyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110951849
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111283168
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111288633
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306225
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111288278
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
1-butyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111158839
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109420881
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143616
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111299205
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241546

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111307106) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is C/N=C(/NCc1nnc2n1CCCCC2)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is DZHRXWVNTIUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6/c1-20-18(24(2)13-14-7-9-15(19)10-8-14)21-12-17-23-22-16-6-4-3-5-11-25(16)17/h7-10H,3-6,11-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 344.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111307106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).