1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

C16H22FIN6O — CID 119152630

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)c1ccc(F)cc1)NC1CCc2ncnn2C1.I
InChIInChI=1S/C16H21FN6O.HI/c1-18-16(19-8-14(24)11-2-4-12(17)5-3-11)22-13-6-7-15-20-10-21-23(15)9-13;/h2-5,10,13-14,24H,6-9H2,1H3,(H2,18,19,22);1H
InChIKeyREWXDENNTLDBQF-UHFFFAOYSA-N
MW460.30 g/mol
LogP1.25
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 119152630) has the molecular formula C16H22FIN6O and a molecular weight of 460.30 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
PubChem CID119152630
Molecular FormulaC16H22FIN6O
Molecular Weight460.30 g/mol
Exact Mass460.09
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)c1ccc(F)cc1)NC1CCc2ncnn2C1.I
InChIInChI=1S/C16H21FN6O.HI/c1-18-16(19-8-14(24)11-2-4-12(17)5-3-11)22-13-6-7-15-20-10-21-23(15)9-13;/h2-5,10,13-14,24H,6-9H2,1H3,(H2,18,19,22);1H
InChIKeyREWXDENNTLDBQF-UHFFFAOYSA-N
XLogP1.25
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 51.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol
CID 77846530
(2R,3R)-2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77847787
N-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53586118
2-[4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 56780869
(2R,3R)-2-(2,4-difluorophenyl)-3-(1$l^{5},4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-dien-4-yl)-1-(1$l^{5},2,4-triazacyclopenta-2,5-dien-1-yl)butan-2-ol
CID 86580198
(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676037
2-((2-(2,4-difluorophenyl)-1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl)amino)ethan-1-ol
CID 155970352
1-(4-fluorophenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol
CID 53600419
1-(3-Fluorophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)ethanol
CID 53618549
1-(4-Fluorophenyl)-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 56780627
1-(2-Fluorophenyl)-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 56780633
2-[3-(4-Cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(2-fluorophenyl)ethanol
CID 75442495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (CID 119152630) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is C/N=C(\NCC(O)c1ccc(F)cc1)NC1CCc2ncnn2C1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
The InChIKey is REWXDENNTLDBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O.HI/c1-18-16(19-8-14(24)11-2-4-12(17)5-3-11)22-13-6-7-15-20-10-21-23(15)9-13;/h2-5,10,13-14,24H,6-9H2,1H3,(H2,18,19,22);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 460.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 119152630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).