N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine

C11H22N4OS — CID 113487468

IUPACN-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
SMILESCC(C)Cn1ncnc1CNCCCS(C)=O
InChIInChI=1S/C11H22N4OS/c1-10(2)8-15-11(13-9-14-15)7-12-5-4-6-17(3)16/h9-10,12H,4-8H2,1-3H3
InChIKeyFGJMILXVRKBKDV-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.79
Rot. Bonds8

About N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine

N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 113487468) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
PubChem CID113487468
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC NameN-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
SMILESCC(C)Cn1ncnc1CNCCCS(C)=O
InChIInChI=1S/C11H22N4OS/c1-10(2)8-15-11(13-9-14-15)7-12-5-4-6-17(3)16/h9-10,12H,4-8H2,1-3H3
InChIKeyFGJMILXVRKBKDV-UHFFFAOYSA-N
XLogP0.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propyl]methanesulfonamide
CID 106336622
5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 114150805
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106010104
2-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propoxy]ethanol
CID 106309909
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976
2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321
N,N-dimethyl-1-[[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]cyclobutan-1-amine
CID 105416460
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]butan-2-amine
CID 81189503
2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-3-methylsulfanylpropan-2-ol
CID 106247179
N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632872

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine (CID 113487468) is N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine is CC(C)Cn1ncnc1CNCCCS(C)=O.
What is the InChIKey of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is FGJMILXVRKBKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-10(2)8-15-11(13-9-14-15)7-12-5-4-6-17(3)16/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine?
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 258.39 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 113487468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).