1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine

C10H20N4O2S — CID 23960533

IUPAC1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCCC(N)c1nnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C10H20N4O2S/c1-5-8(11)9-12-13-10(17(4,15)16)14(9)6-7(2)3/h7-8H,5-6,11H2,1-4H3
InChIKeyJLYGRPMRVLYWGC-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.75
Rot. Bonds5

About 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine

1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 23960533) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID23960533
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCCC(N)c1nnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C10H20N4O2S/c1-5-8(11)9-12-13-10(17(4,15)16)14(9)6-7(2)3/h7-8H,5-6,11H2,1-4H3
InChIKeyJLYGRPMRVLYWGC-UHFFFAOYSA-N
XLogP0.75
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine (CID 23960533) is 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine is CCC(N)c1nnc(S(C)(=O)=O)n1CC(C)C.
What is the InChIKey of 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is JLYGRPMRVLYWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-5-8(11)9-12-13-10(17(4,15)16)14(9)6-7(2)3/h7-8H,5-6,11H2,1-4H3.
What are the key properties of 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine?
1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 260.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 23960533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).