3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide

C19H25N3O2S — CID 72889212

IUPAC3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCCn1nc(CCc2ccccc2)nc1CC1C=CS(=O)(=O)C1
InChIInChI=1S/C19H25N3O2S/c1-2-3-12-22-19(14-17-11-13-25(23,24)15-17)20-18(21-22)10-9-16-7-5-4-6-8-16/h4-8,11,13,17H,2-3,9-10,12,14-15H2,1H3
InChIKeyRGHAYWMDUJLMMR-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.96
Rot. Bonds8

About 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide

3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 72889212) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
PubChem CID72889212
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCCn1nc(CCc2ccccc2)nc1CC1C=CS(=O)(=O)C1
InChIInChI=1S/C19H25N3O2S/c1-2-3-12-22-19(14-17-11-13-25(23,24)15-17)20-18(21-22)10-9-16-7-5-4-6-8-16/h4-8,11,13,17H,2-3,9-10,12,14-15H2,1H3
InChIKeyRGHAYWMDUJLMMR-UHFFFAOYSA-N
XLogP2.96
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 97443291
3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
CID 156604052
3-butyl-2-ethyl-5-(2-phenylethyl)imidazol-4-amine
CID 62881439
1-butyl-4-(3-phenylpropyl)-2-propylimidazole
CID 69392819
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700714
1-butyl-4-(3-phenylpropyl)-2-tetradecylimidazole
CID 69393201
1-butyl-2-nonyl-4-(3-phenylpropyl)imidazole
CID 69394651
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
N-[[2-[(2R)-2-hydroxybutyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 97197721
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097

Frequently Asked Questions

What is the IUPAC name of 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide (CID 72889212) is 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide is CCCCn1nc(CCc2ccccc2)nc1CC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is RGHAYWMDUJLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-2-3-12-22-19(14-17-11-13-25(23,24)15-17)20-18(21-22)10-9-16-7-5-4-6-8-16/h4-8,11,13,17H,2-3,9-10,12,14-15H2,1H3.
What are the key properties of 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 359.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 72889212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).