(1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin

C24H37N3O2Sn — CID 141229687

IUPAC(1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1nnn(Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H27.C11H10N3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-11(15)10-7-12-13-14(10)8-9-5-3-2-4-6-9;/h4-12H2,1-3H3;2-6H,8H2,1H3;
InChIKeyICYZISVVVIHGQZ-UHFFFAOYSA-N
MW518.29 g/mol
LogP5.17
Rot. Bonds14

About (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin

(1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin (PubChem CID 141229687) has the molecular formula C24H37N3O2Sn and a molecular weight of 518.29 g/mol. Its IUPAC name is (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin.

Molecular Properties

Compound Name(1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin
PubChem CID141229687
Molecular FormulaC24H37N3O2Sn
Molecular Weight518.29 g/mol
Exact Mass519.19
IUPAC Name(1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1nnn(Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H27.C11H10N3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-11(15)10-7-12-13-14(10)8-9-5-3-2-4-6-9;/h4-12H2,1-3H3;2-6H,8H2,1H3;
InChIKeyICYZISVVVIHGQZ-UHFFFAOYSA-N
XLogP5.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-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

methyl 3-benzyltriazole-4-carboxylate
CID 12651410
5-butylnonan-5-yl-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]tin
CID 141123144
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
methyl benzoate;pentane
CID 142510193
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
CID 14223190
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349
5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin
CID 141056830
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate
CID 3227835
2-(1-benzyltetrazol-5-yl)-2-butoxyacetamide
CID 173120186
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin?
The IUPAC name of (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin (CID 141229687) is (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin.
What is the SMILES notation for (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin?
The canonical SMILES for (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin is CCCCC(CCCC)(CCCC)[Sn]c1nnn(Cc2ccccc2)c1C(=O)OC.
What is the InChIKey of (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin?
The InChIKey is ICYZISVVVIHGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27.C11H10N3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-11(15)10-7-12-13-14(10)8-9-5-3-2-4-6-9;/h4-12H2,1-3H3;2-6H,8H2,1H3;.
What are the key properties of (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin?
(1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin has a molecular weight of 518.29 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-methoxycarbonyltriazol-4-yl)-(5-butylnonan-5-yl)tin is sourced from PubChem (CID 141229687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).