3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide

C11H21N5O2S2 — CID 167925195

IUPAC3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide
SMILESCCCNS(=O)(=O)N1CCCC(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C11H21N5O2S2/c1-3-6-12-20(17,18)16-7-4-5-9(8-16)10-13-14-11(19)15(10)2/h9,12H,3-8H2,1-2H3,(H,14,19)
InChIKeyWXCULXZARFWOJG-UHFFFAOYSA-N
MW319.46 g/mol
LogP0.90
Rot. Bonds5

About 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide (PubChem CID 167925195) has the molecular formula C11H21N5O2S2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide
PubChem CID167925195
Molecular FormulaC11H21N5O2S2
Molecular Weight319.46 g/mol
Exact Mass319.11
IUPAC Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide
SMILESCCCNS(=O)(=O)N1CCCC(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C11H21N5O2S2/c1-3-6-12-20(17,18)16-7-4-5-9(8-16)10-13-14-11(19)15(10)2/h9,12H,3-8H2,1-2H3,(H,14,19)
InChIKeyWXCULXZARFWOJG-UHFFFAOYSA-N
XLogP0.90
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389396
3-amino-N-propylpiperidine-1-sulfonamide
CID 114803216
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 27520979
1-ethylsulfonyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70733541
3-(4-chlorobenzoyl)-N-propylpiperidine-1-sulfonamide
CID 110628411
1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
CID 99846130
3-methyl-N-[2-[(3-methylpiperidin-1-yl)sulfonylamino]ethyl]piperidine-1-sulfonamide
CID 46595803
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95621167
(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 95891569
(3R)-N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 35296389

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide?
The IUPAC name of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide (CID 167925195) is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide.
What is the SMILES notation for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide?
The canonical SMILES for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide is CCCNS(=O)(=O)N1CCCC(c2n[nH]c(=S)n2C)C1.
What is the InChIKey of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide?
The InChIKey is WXCULXZARFWOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S2/c1-3-6-12-20(17,18)16-7-4-5-9(8-16)10-13-14-11(19)15(10)2/h9,12H,3-8H2,1-2H3,(H,14,19).
What are the key properties of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide?
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide has a molecular weight of 319.46 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide is sourced from PubChem (CID 167925195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).