1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine

C9H18N4O2S — CID 106735028

IUPAC1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine
SMILESCc1c(N)nnn1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H18N4O2S/c1-7-8(10)11-12-13(7)5-6-16(14,15)9(2,3)4/h5-6,10H2,1-4H3
InChIKeyCLAJPSPQFCVOPJ-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.38
Rot. Bonds3

About 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine

1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine (PubChem CID 106735028) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine
PubChem CID106735028
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine
SMILESCc1c(N)nnn1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H18N4O2S/c1-7-8(10)11-12-13(7)5-6-16(14,15)9(2,3)4/h5-6,10H2,1-4H3
InChIKeyCLAJPSPQFCVOPJ-UHFFFAOYSA-N
XLogP0.38
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine (CID 106735028) is 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine is Cc1c(N)nnn1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine?
The InChIKey is CLAJPSPQFCVOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-7-8(10)11-12-13(7)5-6-16(14,15)9(2,3)4/h5-6,10H2,1-4H3.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine?
1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine has a molecular weight of 246.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-5-methyltriazol-4-amine is sourced from PubChem (CID 106735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).