3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole

C7H13N3O2S — CID 115395149

IUPAC3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1CS(C)(=O)=O
InChIInChI=1S/C7H13N3O2S/c1-3-4-10-6-8-9-7(10)5-13(2,11)12/h6H,3-5H2,1-2H3
InChIKeyRARQQHPKCLEGQH-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.23
Rot. Bonds4

About 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole

3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole (PubChem CID 115395149) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole
PubChem CID115395149
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1CS(C)(=O)=O
InChIInChI=1S/C7H13N3O2S/c1-3-4-10-6-8-9-7(10)5-13(2,11)12/h6H,3-5H2,1-2H3
InChIKeyRARQQHPKCLEGQH-UHFFFAOYSA-N
XLogP0.23
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazole
CID 112605961
4-propyl-1,2,4-triazole-3-carbaldehyde
CID 22938686
N-methyl-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62692198
2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 62694477
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 62694664
3-(3-ethyl-1,2,4-triazol-4-yl)propane-1-sulfonic acid
CID 58862721
2-methoxy-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 103160297
4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115394976
4-ethyl-3-methylsulfonyl-1,2,4-triazole
CID 71306213
3-(2-fluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 130561805
3-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113301298
3-(2-cyclohexylethyl)-4-propyl-1,2,4-triazole
CID 115395107

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole (CID 115395149) is 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole is CCCn1cnnc1CS(C)(=O)=O.
What is the InChIKey of 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole?
The InChIKey is RARQQHPKCLEGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-3-4-10-6-8-9-7(10)5-13(2,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole?
3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole has a molecular weight of 203.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115395149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).