3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C13H23N5OS — CID 40973058

IUPAC3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESC[C@@H]1CCCN(Cn2nc(CCC(N)=O)n(C)c2=S)C1
InChIInChI=1S/C13H23N5OS/c1-10-4-3-7-17(8-10)9-18-13(20)16(2)12(15-18)6-5-11(14)19/h10H,3-9H2,1-2H3,(H2,14,19)/t10-/m1/s1
InChIKeyRZBAYBDGGNDSCL-SNVBAGLBSA-N
MW297.43 g/mol
LogP1.06
Rot. Bonds5

About 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 40973058) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID40973058
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESC[C@@H]1CCCN(Cn2nc(CCC(N)=O)n(C)c2=S)C1
InChIInChI=1S/C13H23N5OS/c1-10-4-3-7-17(8-10)9-18-13(20)16(2)12(15-18)6-5-11(14)19/h10H,3-9H2,1-2H3,(H2,14,19)/t10-/m1/s1
InChIKeyRZBAYBDGGNDSCL-SNVBAGLBSA-N
XLogP1.06
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 40973058) is 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is C[C@@H]1CCCN(Cn2nc(CCC(N)=O)n(C)c2=S)C1.
What is the InChIKey of 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is RZBAYBDGGNDSCL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-10-4-3-7-17(8-10)9-18-13(20)16(2)12(15-18)6-5-11(14)19/h10H,3-9H2,1-2H3,(H2,14,19)/t10-/m1/s1.
What are the key properties of 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 297.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 40973058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).