3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine

C8H16N4O2S — CID 81195552

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)Cc1ncnn1C
InChIInChI=1S/C8H16N4O2S/c1-7(3-4-9)15(13,14)5-8-10-6-11-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyVHOPKTKBMNJMMX-UHFFFAOYSA-N
MW232.31 g/mol
LogP-0.53
Rot. Bonds5

About 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine

3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine (PubChem CID 81195552) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
PubChem CID81195552
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)Cc1ncnn1C
InChIInChI=1S/C8H16N4O2S/c1-7(3-4-9)15(13,14)5-8-10-6-11-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyVHOPKTKBMNJMMX-UHFFFAOYSA-N
XLogP-0.53
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195068
1-methylsulfonyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 115649274
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
[3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]hydrazine
CID 105316531
1-(2-methyl-1,2,4-triazol-3-yl)-3-propylhexan-2-amine
CID 104997891
3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine
CID 114935259
2-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 112562610
N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 104997856
4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79592460
[2-[(2-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
CID 114286946
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195056

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine (CID 81195552) is 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine is CC(CCN)S(=O)(=O)Cc1ncnn1C.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
The InChIKey is VHOPKTKBMNJMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-7(3-4-9)15(13,14)5-8-10-6-11-12(8)2/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine has a molecular weight of 232.31 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 81195552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).