4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine

C9H18N4OS — CID 115697689

IUPAC4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NCc1cn(C)nn1
InChIInChI=1S/C9H18N4OS/c1-8(4-5-15(3)14)10-6-9-7-13(2)12-11-9/h7-8,10H,4-6H2,1-3H3
InChIKeyZXGOBJMSFGWIAB-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.06
Rot. Bonds6

About 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine

4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine (PubChem CID 115697689) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
PubChem CID115697689
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NCc1cn(C)nn1
InChIInChI=1S/C9H18N4OS/c1-8(4-5-15(3)14)10-6-9-7-13(2)12-11-9/h7-8,10H,4-6H2,1-3H3
InChIKeyZXGOBJMSFGWIAB-UHFFFAOYSA-N
XLogP0.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 62757202
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688222
N-ethyl-2-[(1-methyltriazol-4-yl)methylamino]propanamide
CID 62755761
4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115674273
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81397730
1-(2,4-dimethylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755447
N-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688184
(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol
CID 104980852
3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054038
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine (CID 115697689) is 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine is CC(CCS(C)=O)NCc1cn(C)nn1.
What is the InChIKey of 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
The InChIKey is ZXGOBJMSFGWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-8(4-5-15(3)14)10-6-9-7-13(2)12-11-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine has a molecular weight of 230.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 115697689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).