1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C21H26FIN6 — CID 111541643

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2F)NC(C)c2ccccc2)n1C.I
InChIInChI=1S/C21H25FN6.HI/c1-15(17-9-5-4-6-10-17)25-21(23-13-18-11-7-8-12-19(18)22)24-14-20-27-26-16(2)28(20)3;/h4-12,15H,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyQMEXJHNWDACPSR-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.88
Rot. Bonds6

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 111541643) has the molecular formula C21H26FIN6 and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID111541643
Molecular FormulaC21H26FIN6
Molecular Weight508.38 g/mol
Exact Mass508.12
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2F)NC(C)c2ccccc2)n1C.I
InChIInChI=1S/C21H25FN6.HI/c1-15(17-9-5-4-6-10-17)25-21(23-13-18-11-7-8-12-19(18)22)24-14-20-27-26-16(2)28(20)3;/h4-12,15H,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyQMEXJHNWDACPSR-UHFFFAOYSA-N
XLogP3.88
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.88
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-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine
CID 110949054
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298505
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 111770083
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111770108
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111841581
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541787
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111330287

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 111541643) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is Cc1nnc(CN/C(=N\Cc2ccccc2F)NC(C)c2ccccc2)n1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is QMEXJHNWDACPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6.HI/c1-15(17-9-5-4-6-10-17)25-21(23-13-18-11-7-8-12-19(18)22)24-14-20-27-26-16(2)28(20)3;/h4-12,15H,13-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 508.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111541643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).