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

C10H20N4O2S — CID 81195068

IUPAC3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
SMILESCC(C)n1ncnc1CS(=O)(=O)C(C)CCN
InChIInChI=1S/C10H20N4O2S/c1-8(2)14-10(12-7-13-14)6-17(15,16)9(3)4-5-11/h7-9H,4-6,11H2,1-3H3
InChIKeyOVWZLPVWMPPGBA-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.51
Rot. Bonds6

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

3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine (PubChem CID 81195068) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
PubChem CID81195068
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
SMILESCC(C)n1ncnc1CS(=O)(=O)C(C)CCN
InChIInChI=1S/C10H20N4O2S/c1-8(2)14-10(12-7-13-14)6-17(15,16)9(3)4-5-11/h7-9H,4-6,11H2,1-3H3
InChIKeyOVWZLPVWMPPGBA-UHFFFAOYSA-N
XLogP0.51
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195552
4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81190620
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine
CID 114935259
1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butan-1-amine
CID 81195208
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
[1-methylsulfonyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105317418
2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
CID 107768176
1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116600500
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
2-methoxy-4-methyl-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonylmethyl]pyridine
CID 167779983

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine (CID 81195068) is 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine is CC(C)n1ncnc1CS(=O)(=O)C(C)CCN.
What is the InChIKey of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
The InChIKey is OVWZLPVWMPPGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-8(2)14-10(12-7-13-14)6-17(15,16)9(3)4-5-11/h7-9H,4-6,11H2,1-3H3.
What are the key properties of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine?
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine has a molecular weight of 260.36 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 81195068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).