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

C11H19N5OS — CID 9193216

IUPAC3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(CN2CCCC2)c1=S
InChIInChI=1S/C11H19N5OS/c1-14-10(5-4-9(12)17)13-16(11(14)18)8-15-6-2-3-7-15/h2-8H2,1H3,(H2,12,17)
InChIKeyBBEMNWQXJYLTLC-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.42
Rot. Bonds5

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

3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193216) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193216
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(CN2CCCC2)c1=S
InChIInChI=1S/C11H19N5OS/c1-14-10(5-4-9(12)17)13-16(11(14)18)8-15-6-2-3-7-15/h2-8H2,1H3,(H2,12,17)
InChIKeyBBEMNWQXJYLTLC-UHFFFAOYSA-N
XLogP0.42
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.42
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-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193216) is 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nn(CN2CCCC2)c1=S.
What is the InChIKey of 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BBEMNWQXJYLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-14-10(5-4-9(12)17)13-16(11(14)18)8-15-6-2-3-7-15/h2-8H2,1H3,(H2,12,17).
What are the key properties of 3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 269.37 g/mol, XLogP of 0.42, 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-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).