1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine

C12H24N4O2S — CID 23790976

IUPAC1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCC(N)c1nnc(S(=O)(=O)CC)n1CC(C)C
InChIInChI=1S/C12H24N4O2S/c1-5-7-10(13)11-14-15-12(19(17,18)6-2)16(11)8-9(3)4/h9-10H,5-8,13H2,1-4H3
InChIKeyKTWLOSLTGHRJFU-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.53
Rot. Bonds7

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

1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 23790976) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID23790976
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCC(N)c1nnc(S(=O)(=O)CC)n1CC(C)C
InChIInChI=1S/C12H24N4O2S/c1-5-7-10(13)11-14-15-12(19(17,18)6-2)16(11)8-9(3)4/h9-10H,5-8,13H2,1-4H3
InChIKeyKTWLOSLTGHRJFU-UHFFFAOYSA-N
XLogP1.53
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine (CID 23790976) is 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine is CCCC(N)c1nnc(S(=O)(=O)CC)n1CC(C)C.
What is the InChIKey of 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is KTWLOSLTGHRJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-5-7-10(13)11-14-15-12(19(17,18)6-2)16(11)8-9(3)4/h9-10H,5-8,13H2,1-4H3.
What are the key properties of 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 288.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 23790976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).