5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine

C7H14N4O2S — CID 71946050

IUPAC5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESCC(C)CCS(=O)(=O)c1nc(N)n[nH]1
InChIInChI=1S/C7H14N4O2S/c1-5(2)3-4-14(12,13)7-9-6(8)10-11-7/h5H,3-4H2,1-2H3,(H3,8,9,10,11)
InChIKeyCZNIRTXOMNIQJA-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.21
Rot. Bonds4

About 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine

5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine (PubChem CID 71946050) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine
PubChem CID71946050
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESCC(C)CCS(=O)(=O)c1nc(N)n[nH]1
InChIInChI=1S/C7H14N4O2S/c1-5(2)3-4-14(12,13)7-9-6(8)10-11-7/h5H,3-4H2,1-2H3,(H3,8,9,10,11)
InChIKeyCZNIRTXOMNIQJA-UHFFFAOYSA-N
XLogP0.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine (CID 71946050) is 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine is CC(C)CCS(=O)(=O)c1nc(N)n[nH]1.
What is the InChIKey of 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is CZNIRTXOMNIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-5(2)3-4-14(12,13)7-9-6(8)10-11-7/h5H,3-4H2,1-2H3,(H3,8,9,10,11).
What are the key properties of 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine?
5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 218.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylsulfonyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 71946050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).