1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole

C15H21N3O2S — CID 112717690

IUPAC1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole
SMILESCCC(Cc1cn(CC)nn1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21N3O2S/c1-4-12(9-14-11-18(5-2)17-16-14)13-7-6-8-15(10-13)21(3,19)20/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyIIVDCPHFXNIGRU-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.44
Rot. Bonds6

About 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole

1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole (PubChem CID 112717690) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole
PubChem CID112717690
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole
SMILESCCC(Cc1cn(CC)nn1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21N3O2S/c1-4-12(9-14-11-18(5-2)17-16-14)13-7-6-8-15(10-13)21(3,19)20/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyIIVDCPHFXNIGRU-UHFFFAOYSA-N
XLogP2.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[2-(3-ethylsulfonylphenyl)butyl]triazole
CID 112717704
3-[1-(1-ethyltriazol-4-yl)butan-2-yl]phenol
CID 112718351
1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole
CID 112717717
4-[2-(3-tert-butyl-4-methylphenyl)butyl]-1-ethyltriazole
CID 112719294
1-ethyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]triazole
CID 112718565
4-[2-(2,5-diethylphenyl)butyl]-1-ethyltriazole
CID 112717076
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
(2S)-1-(1-ethyltriazol-4-yl)propan-2-amine
CID 125458566
4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
CID 112717688
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole?
The IUPAC name of 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole (CID 112717690) is 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole.
What is the SMILES notation for 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole?
The canonical SMILES for 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole is CCC(Cc1cn(CC)nn1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole?
The InChIKey is IIVDCPHFXNIGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-12(9-14-11-18(5-2)17-16-14)13-7-6-8-15(10-13)21(3,19)20/h6-8,10-12H,4-5,9H2,1-3H3.
What are the key properties of 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole?
1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole has a molecular weight of 307.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(3-methylsulfonylphenyl)butyl]triazole is sourced from PubChem (CID 112717690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).