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

C18H18F3IN6O — CID 111814467

IUPAC2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-6-4-12(5-7-15)9-23-17(22)24-10-13-2-1-3-14(8-13)16-25-11-26-27-16;/h1-8,11H,9-10H2,(H3,22,23,24)(H,25,26,27);1H
InChIKeyNDCOVAZUQCRJFA-UHFFFAOYSA-N
MW518.28 g/mol
LogP3.59
Rot. Bonds6

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

2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111814467) has the molecular formula C18H18F3IN6O and a molecular weight of 518.28 g/mol. Its IUPAC name is 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111814467
Molecular FormulaC18H18F3IN6O
Molecular Weight518.28 g/mol
Exact Mass518.05
IUPAC Name2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-6-4-12(5-7-15)9-23-17(22)24-10-13-2-1-3-14(8-13)16-25-11-26-27-16;/h1-8,11H,9-10H2,(H3,22,23,24)(H,25,26,27);1H
InChIKeyNDCOVAZUQCRJFA-UHFFFAOYSA-N
XLogP3.59
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 53.59
H-Bond Donors ≤ 53
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

1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
2-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111598362
1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111414779
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110914392
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 175871586

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111814467) is 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NDCOVAZUQCRJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-6-4-12(5-7-15)9-23-17(22)24-10-13-2-1-3-14(8-13)16-25-11-26-27-16;/h1-8,11H,9-10H2,(H3,22,23,24)(H,25,26,27);1H.
What are the key properties of 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.28 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111814467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).