3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide

C12H24N6O2S — CID 106013521

IUPAC3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCN(S(=O)(=O)NCc2ncn[nH]2)C1
InChIInChI=1S/C12H24N6O2S/c1-2-5-13-7-11-4-3-6-18(9-11)21(19,20)16-8-12-14-10-15-17-12/h10-11,13,16H,2-9H2,1H3,(H,14,15,17)
InChIKeyURISEWYGBFCTAY-UHFFFAOYSA-N
MW316.43 g/mol
LogP-0.15
Rot. Bonds8

About 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide

3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide (PubChem CID 106013521) has the molecular formula C12H24N6O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide
PubChem CID106013521
Molecular FormulaC12H24N6O2S
Molecular Weight316.43 g/mol
Exact Mass316.17
IUPAC Name3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCN(S(=O)(=O)NCc2ncn[nH]2)C1
InChIInChI=1S/C12H24N6O2S/c1-2-5-13-7-11-4-3-6-18(9-11)21(19,20)16-8-12-14-10-15-17-12/h10-11,13,16H,2-9H2,1H3,(H,14,15,17)
InChIKeyURISEWYGBFCTAY-UHFFFAOYSA-N
XLogP-0.15
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)piperidine-3-carboxylate
CID 60983709
N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106063829
3-(ethylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)piperidine-1-sulfonamide
CID 106016068
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)piperidine-1-sulfonamide
CID 106071762
ethyl 1-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)piperidine-4-carboxylate
CID 60983708
ethyl 1-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)pyrrolidine-2-carboxylate
CID 60983590
N-(2-methylbutan-2-yl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106031594
4-(propylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)piperidine-1-sulfonamide
CID 106015942
N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63878413
N-(1-cyclobutylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106084943
N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807

Frequently Asked Questions

What is the IUPAC name of 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide?
The IUPAC name of 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide (CID 106013521) is 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide?
The canonical SMILES for 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide is CCCNCC1CCCN(S(=O)(=O)NCc2ncn[nH]2)C1.
What is the InChIKey of 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide?
The InChIKey is URISEWYGBFCTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O2S/c1-2-5-13-7-11-4-3-6-18(9-11)21(19,20)16-8-12-14-10-15-17-12/h10-11,13,16H,2-9H2,1H3,(H,14,15,17).
What are the key properties of 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide?
3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide has a molecular weight of 316.43 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106013521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).