N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide

C6H12N4O2S2 — CID 25048612

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)C(C)C)n1
InChIInChI=1S/C6H12N4O2S2/c1-4(2)14(11,12)10-5-7-6(13-3)9-8-5/h4H,1-3H3,(H2,7,8,9,10)
InChIKeyNSZCEFQPBQNURV-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.68
Rot. Bonds4

About N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide (PubChem CID 25048612) has the molecular formula C6H12N4O2S2 and a molecular weight of 236.32 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide
PubChem CID25048612
Molecular FormulaC6H12N4O2S2
Molecular Weight236.32 g/mol
Exact Mass236.04
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)C(C)C)n1
InChIInChI=1S/C6H12N4O2S2/c1-4(2)14(11,12)10-5-7-6(13-3)9-8-5/h4H,1-3H3,(H2,7,8,9,10)
InChIKeyNSZCEFQPBQNURV-UHFFFAOYSA-N
XLogP0.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(ethylsulfonyl)-1H-1,2,4-triazol-5-amine
CID 3602166
3-(Propylsulfonyl)-1H-1,2,4-triazol-5-amine
CID 9146329
5-(2-methylpropylsulfonyl)-1H-1,2,4-triazol-3-amine
CID 9146333
3-(Propylsulfinyl)-1H-1,2,4-triazol-5-amine
CID 12745651
(methylsulfonyl)(5-methylthio(1H-1,2,4-triazol-3-yl))amine
CID 27026525
3-(1,1-dioxothiolan-3-yl)sulfanyl-1H-1,2,4-triazol-5-amine
CID 43638487
3-(2-ethylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 43807873
3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 47096857
3-(3-methylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 63191419
3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 65093395
5-cyclopentylsulfonyl-1H-1,2,4-triazol-3-amine
CID 71946049
3-(isopentylsulfonyl)-1H-1,2,4-triazol-5-amine
CID 71946050

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide (CID 25048612) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide is CSc1n[nH]c(NS(=O)(=O)C(C)C)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide?
The InChIKey is NSZCEFQPBQNURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S2/c1-4(2)14(11,12)10-5-7-6(13-3)9-8-5/h4H,1-3H3,(H2,7,8,9,10).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide has a molecular weight of 236.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propane-2-sulfonamide is sourced from PubChem (CID 25048612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).