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

C16H29N5OS — CID 9193587

IUPAC3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(CN2CCC(C)CC2)c1=S
InChIInChI=1S/C16H29N5OS/c1-12(2)10-20-15(5-4-14(17)22)18-21(16(20)23)11-19-8-6-13(3)7-9-19/h12-13H,4-11H2,1-3H3,(H2,17,22)
InChIKeyRTJALNJJZXIEFJ-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.18
Rot. Bonds7

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

3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193587) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193587
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(CN2CCC(C)CC2)c1=S
InChIInChI=1S/C16H29N5OS/c1-12(2)10-20-15(5-4-14(17)22)18-21(16(20)23)11-19-8-6-13(3)7-9-19/h12-13H,4-11H2,1-3H3,(H2,17,22)
InChIKeyRTJALNJJZXIEFJ-UHFFFAOYSA-N
XLogP2.18
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.18
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-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193587) is 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nn(CN2CCC(C)CC2)c1=S.
What is the InChIKey of 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is RTJALNJJZXIEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-12(2)10-20-15(5-4-14(17)22)18-21(16(20)23)11-19-8-6-13(3)7-9-19/h12-13H,4-11H2,1-3H3,(H2,17,22).
What are the key properties of 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 339.51 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).