2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H18F3IN6 — CID 109472284

IUPAC2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-n2cncn2)cc1.I
InChIInChI=1S/C14H17F3N6.HI/c1-18-13(20-7-6-14(15,16)17)21-8-11-2-4-12(5-3-11)23-10-19-9-22-23;/h2-5,9-10H,6-8H2,1H3,(H2,18,20,21);1H
InChIKeyXJVCLPHTGWAAIV-UHFFFAOYSA-N
MW454.24 g/mol
LogP2.50
Rot. Bonds5

About 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472284) has the molecular formula C14H18F3IN6 and a molecular weight of 454.24 g/mol. Its IUPAC name is 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472284
Molecular FormulaC14H18F3IN6
Molecular Weight454.24 g/mol
Exact Mass454.06
IUPAC Name2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-n2cncn2)cc1.I
InChIInChI=1S/C14H17F3N6.HI/c1-18-13(20-7-6-14(15,16)17)21-8-11-2-4-12(5-3-11)23-10-19-9-22-23;/h2-5,9-10H,6-8H2,1H3,(H2,18,20,21);1H
InChIKeyXJVCLPHTGWAAIV-UHFFFAOYSA-N
XLogP2.50
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 52.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471920
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856801
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196866
1-(3-butoxypropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111239986
1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111608842
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471628
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111358154
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473379
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111401547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472284) is 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(-n2cncn2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XJVCLPHTGWAAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6.HI/c1-18-13(20-7-6-14(15,16)17)21-8-11-2-4-12(5-3-11)23-10-19-9-22-23;/h2-5,9-10H,6-8H2,1H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 454.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).