1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole

C9H17N3O2S — CID 167540335

IUPAC1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole
SMILESCC(C)(C)CS(=O)(=O)CCn1ccnn1
InChIInChI=1S/C9H17N3O2S/c1-9(2,3)8-15(13,14)7-6-12-5-4-10-11-12/h4-5H,6-8H2,1-3H3
InChIKeyBSVKOKCREXRVIV-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.74
Rot. Bonds4

About 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole

1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole (PubChem CID 167540335) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole
PubChem CID167540335
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole
SMILESCC(C)(C)CS(=O)(=O)CCn1ccnn1
InChIInChI=1S/C9H17N3O2S/c1-9(2,3)8-15(13,14)7-6-12-5-4-10-11-12/h4-5H,6-8H2,1-3H3
InChIKeyBSVKOKCREXRVIV-UHFFFAOYSA-N
XLogP0.74
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(triazol-1-yl)ethanesulfonyl chloride
CID 130116342
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
2-[3-[2-(triazol-1-yl)ethyl]imidazol-4-yl]propan-2-amine
CID 114707151
3-(methylamino)-N-[3-(triazol-1-yl)propyl]propane-1-sulfonamide
CID 106077027
2-[3-(triazol-1-yl)propylamino]ethanesulfonamide
CID 114385172
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
3-(propylamino)-N-[3-(triazol-1-yl)propyl]propane-1-sulfonamide
CID 106076985
S-[2-(triazol-1-yl)ethyl] ethanethioate
CID 10464755
4-chloro-N-[2-(triazol-1-yl)ethyl]butane-1-sulfonamide
CID 116816494
3-methoxy-3-methyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
CID 103033575
1-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethyl]triazole
CID 145409762

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole?
The IUPAC name of 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole (CID 167540335) is 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole.
What is the SMILES notation for 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole?
The canonical SMILES for 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole is CC(C)(C)CS(=O)(=O)CCn1ccnn1.
What is the InChIKey of 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole?
The InChIKey is BSVKOKCREXRVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-9(2,3)8-15(13,14)7-6-12-5-4-10-11-12/h4-5H,6-8H2,1-3H3.
What are the key properties of 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole?
1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole has a molecular weight of 231.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropylsulfonyl)ethyl]triazole is sourced from PubChem (CID 167540335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).