2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine

C11H22N4O2S — CID 81202383

IUPAC2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine
SMILESCC(C)Cn1ncnc1CS(=O)(=O)CC(C)CN
InChIInChI=1S/C11H22N4O2S/c1-9(2)5-15-11(13-8-14-15)7-18(16,17)6-10(3)4-12/h8-10H,4-7,12H2,1-3H3
InChIKeySMDXZHIBOBTYCR-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.44
Rot. Bonds7

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

2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine (PubChem CID 81202383) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine
PubChem CID81202383
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine
SMILESCC(C)Cn1ncnc1CS(=O)(=O)CC(C)CN
InChIInChI=1S/C11H22N4O2S/c1-9(2)5-15-11(13-8-14-15)7-18(16,17)6-10(3)4-12/h8-10H,4-7,12H2,1-3H3
InChIKeySMDXZHIBOBTYCR-UHFFFAOYSA-N
XLogP0.44
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine?
The IUPAC name of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine (CID 81202383) is 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine is CC(C)Cn1ncnc1CS(=O)(=O)CC(C)CN.
What is the InChIKey of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine?
The InChIKey is SMDXZHIBOBTYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-9(2)5-15-11(13-8-14-15)7-18(16,17)6-10(3)4-12/h8-10H,4-7,12H2,1-3H3.
What are the key properties of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine?
2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine has a molecular weight of 274.39 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine is sourced from PubChem (CID 81202383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).