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

C11H22N4O2S — CID 106732111

IUPACN-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncn(CCS(=O)(=O)C(C)C)n1
InChIInChI=1S/C11H22N4O2S/c1-4-5-12-8-11-13-9-15(14-11)6-7-18(16,17)10(2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyGSMAMQKEHNDQQN-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.60
Rot. Bonds8

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

N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 106732111) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID106732111
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC NameN-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncn(CCS(=O)(=O)C(C)C)n1
InChIInChI=1S/C11H22N4O2S/c1-4-5-12-8-11-13-9-15(14-11)6-7-18(16,17)10(2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyGSMAMQKEHNDQQN-UHFFFAOYSA-N
XLogP0.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 106732111) is N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCNCc1ncn(CCS(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is GSMAMQKEHNDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-4-5-12-8-11-13-9-15(14-11)6-7-18(16,17)10(2)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 274.39 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106732111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).