5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin

C23H36FN3O2Sn — CID 164578657

IUPAC5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cn(-c2ccc(OC)c(F)c2CO)nn1
InChIInChI=1S/C13H27.C10H9FN3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-9-3-2-8(7(6-15)10(9)11)14-5-4-12-13-14;/h4-12H2,1-3H3;2-3,5,15H,6H2,1H3;
InChIKeyVFYSEPXQMOICHV-UHFFFAOYSA-N
MW524.27 g/mol
LogP4.97
Rot. Bonds14

About 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin

5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin (PubChem CID 164578657) has the molecular formula C23H36FN3O2Sn and a molecular weight of 524.27 g/mol. Its IUPAC name is 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin
PubChem CID164578657
Molecular FormulaC23H36FN3O2Sn
Molecular Weight524.27 g/mol
Exact Mass525.18
IUPAC Name5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cn(-c2ccc(OC)c(F)c2CO)nn1
InChIInChI=1S/C13H27.C10H9FN3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-9-3-2-8(7(6-15)10(9)11)14-5-4-12-13-14;/h4-12H2,1-3H3;2-3,5,15H,6H2,1H3;
InChIKeyVFYSEPXQMOICHV-UHFFFAOYSA-N
XLogP4.97
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.27
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(3-Methoxyphenyl)methyl]triazol-1-yl]phenol
CID 52948438
4-(4-(4-methoxybenzyl)-1H-1,2,3-triazol-1-yl)phenol
CID 52948461
(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol
CID 135020943
2,2,2-Trifluoro-1-[5-methoxy-2-(4-methyl-pyrazol-1-yl)-phenyl]-ethanol
CID 66743424
[1-[2-Propyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methanol
CID 130320954
[1-[4-(Difluoromethoxy)-2-(2-methylbutyl)phenyl]triazol-4-yl]methanol
CID 145351433
[2-Fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methanamine
CID 156068701
[6-[4-(Difluoromethyl)triazol-1-yl]-2-fluoro-3-methoxyphenyl]methanol
CID 156069443
[2-Fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methanol
CID 156069610
[2-Fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methanamine
CID 156070174
[2-Fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methanol
CID 156070191
1-[2-(Bromomethyl)-3-fluoro-4-methoxyphenyl]triazole
CID 156079289

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin?
The IUPAC name of 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin (CID 164578657) is 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin.
What is the SMILES notation for 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin?
The canonical SMILES for 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin is CCCCC(CCCC)(CCCC)[Sn]c1cn(-c2ccc(OC)c(F)c2CO)nn1.
What is the InChIKey of 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin?
The InChIKey is VFYSEPXQMOICHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27.C10H9FN3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-9-3-2-8(7(6-15)10(9)11)14-5-4-12-13-14;/h4-12H2,1-3H3;2-3,5,15H,6H2,1H3;.
What are the key properties of 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin?
5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin has a molecular weight of 524.27 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-[1-[3-fluoro-2-(hydroxymethyl)-4-methoxyphenyl]triazol-4-yl]tin is sourced from PubChem (CID 164578657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).