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

C6H12N4O2S2 — CID 63191419

IUPAC3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)CCCSc1n[nH]c(N)n1
InChIInChI=1S/C6H12N4O2S2/c1-14(11,12)4-2-3-13-6-8-5(7)9-10-6/h2-4H2,1H3,(H3,7,8,9,10)
InChIKeyXGNKWEWFCBVTCB-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.09
Rot. Bonds5

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

3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 63191419) has the molecular formula C6H12N4O2S2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID63191419
Molecular FormulaC6H12N4O2S2
Molecular Weight236.32 g/mol
Exact Mass236.04
IUPAC Name3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)CCCSc1n[nH]c(N)n1
InChIInChI=1S/C6H12N4O2S2/c1-14(11,12)4-2-3-13-6-8-5(7)9-10-6/h2-4H2,1H3,(H3,7,8,9,10)
InChIKeyXGNKWEWFCBVTCB-UHFFFAOYSA-N
XLogP-0.09
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 63191419) is 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine is CS(=O)(=O)CCCSc1n[nH]c(N)n1.
What is the InChIKey of 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is XGNKWEWFCBVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S2/c1-14(11,12)4-2-3-13-6-8-5(7)9-10-6/h2-4H2,1H3,(H3,7,8,9,10).
What are the key properties of 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 236.32 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 63191419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).