2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H17F3N6O2 — CID 111101571

IUPAC2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(-c2n[nH]c(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H17F3N6O2/c1-28-13-6-2-11(3-7-13)16-25-15(26-27-16)10-23-17(22)24-12-4-8-14(9-5-12)29-18(19,20)21/h2-9H,10H2,1H3,(H3,22,23,24)(H,25,26,27)
InChIKeyCIWJRQPLNOBQEN-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.31
Rot. Bonds6

About 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111101571) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111101571
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(-c2n[nH]c(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H17F3N6O2/c1-28-13-6-2-11(3-7-13)16-25-15(26-27-16)10-23-17(22)24-12-4-8-14(9-5-12)29-18(19,20)21/h2-9H,10H2,1H3,(H3,22,23,24)(H,25,26,27)
InChIKeyCIWJRQPLNOBQEN-UHFFFAOYSA-N
XLogP3.31
TPSA110.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111101572
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 119121624
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
1-(3-ethoxypropyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111101564
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111101571) is 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is COc1ccc(-c2n[nH]c(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is CIWJRQPLNOBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-28-13-6-2-11(3-7-13)16-25-15(26-27-16)10-23-17(22)24-12-4-8-14(9-5-12)29-18(19,20)21/h2-9H,10H2,1H3,(H3,22,23,24)(H,25,26,27).
What are the key properties of 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 406.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111101571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).