[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane

C24H35F6N3Sn — CID 86601250

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C12H8F6N3.3C4H9.Sn/c1-7-5-19-20-21(7)6-8-2-9(11(13,14)15)4-10(3-8)12(16,17)18;3*1-3-4-2;/h2-4H,6H2,1H3;3*1,3-4H2,2H3;
InChIKeyOZKLSMPVECFXQK-UHFFFAOYSA-N
MW598.26 g/mol
LogP7.73
Rot. Bonds12

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane (PubChem CID 86601250) has the molecular formula C24H35F6N3Sn and a molecular weight of 598.26 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
PubChem CID86601250
Molecular FormulaC24H35F6N3Sn
Molecular Weight598.26 g/mol
Exact Mass599.18
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C12H8F6N3.3C4H9.Sn/c1-7-5-19-20-21(7)6-8-2-9(11(13,14)15)4-10(3-8)12(16,17)18;3*1-3-4-2;/h2-4H,6H2,1H3;3*1,3-4H2,2H3;
InChIKeyOZKLSMPVECFXQK-UHFFFAOYSA-N
XLogP7.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.26
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane 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

tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane
CID 58926494
[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-tributylstannane
CID 68990322
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716634
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
CID 87892708
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 58673136
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol
CID 21087776
(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane
CID 161494023
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
1,3-dipropyl-5-(trifluoromethyl)benzene
CID 58332275
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
CID 90903203
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 90741104

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane (CID 86601250) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
The InChIKey is OZKLSMPVECFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N3.3C4H9.Sn/c1-7-5-19-20-21(7)6-8-2-9(11(13,14)15)4-10(3-8)12(16,17)18;3*1-3-4-2;/h2-4H,6H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane has a molecular weight of 598.26 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane is sourced from PubChem (CID 86601250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).