2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

C12H24N4O2S — CID 106730602

IUPAC2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCS(=O)(=O)CCn1ncnc1CNCC(C)C
InChIInChI=1S/C12H24N4O2S/c1-4-6-19(17,18)7-5-16-12(14-10-15-16)9-13-8-11(2)3/h10-11,13H,4-9H2,1-3H3
InChIKeyJVWDPUDGKOPRMV-UHFFFAOYSA-N
MW288.42 g/mol
LogP0.85
Rot. Bonds9

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

2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 106730602) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID106730602
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCS(=O)(=O)CCn1ncnc1CNCC(C)C
InChIInChI=1S/C12H24N4O2S/c1-4-6-19(17,18)7-5-16-12(14-10-15-16)9-13-8-11(2)3/h10-11,13H,4-9H2,1-3H3
InChIKeyJVWDPUDGKOPRMV-UHFFFAOYSA-N
XLogP0.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[1-(2-propylsulfonylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 106717713
N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 104649613
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
2-methoxy-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 102698035
2,3-dimethyl-N-(2-methylpropyl)-4-(2-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 81017156
2-methyl-N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106720070
N-[[2-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 106730595
2-methyl-N-[[2-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 82872224
N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66442018
4-(2-ethyl-1,2,4-triazol-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017782
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 66395271
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 106730602) is 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCS(=O)(=O)CCn1ncnc1CNCC(C)C.
What is the InChIKey of 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is JVWDPUDGKOPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-4-6-19(17,18)7-5-16-12(14-10-15-16)9-13-8-11(2)3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 288.42 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106730602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).