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

C9H18N4O2S — CID 104997856

IUPACN-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCNC(Cc1ncnn1C)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18N4O2S/c1-7(16(4,14)15)8(10-2)5-9-11-6-12-13(9)3/h6-8,10H,5H2,1-4H3
InChIKeyKVRPZMBHKIZNSY-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.62
Rot. Bonds5

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

N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 104997856) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID104997856
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCNC(Cc1ncnn1C)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18N4O2S/c1-7(16(4,14)15)8(10-2)5-9-11-6-12-13(9)3/h6-8,10H,5H2,1-4H3
InChIKeyKVRPZMBHKIZNSY-UHFFFAOYSA-N
XLogP-0.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]hydrazine
CID 105316531
N-methyl-3-methylsulfonyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105003193
1-methylsulfonyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 115649274
N-methyl-3-methylsulfonyl-1-(1,3-thiazol-2-yl)butan-2-amine
CID 105015213
N-methyl-1-(1-methylindazol-3-yl)-3-methylsulfonylbutan-2-amine
CID 105001238
N,3,3-trimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997587
N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pent-4-en-2-amine
CID 116660545
1-(5-bromo-2-pyridinyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 105036373
N,2-dimethyl-3-(2-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-amine
CID 104845311
1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472
N-methyl-1-(2-methylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159617
1-(1,3-diethylpyrazol-5-yl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 105001704

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine (CID 104997856) is N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine is CNC(Cc1ncnn1C)C(C)S(C)(=O)=O.
What is the InChIKey of N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is KVRPZMBHKIZNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-7(16(4,14)15)8(10-2)5-9-11-6-12-13(9)3/h6-8,10H,5H2,1-4H3.
What are the key properties of N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 246.34 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 104997856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).