3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C12H20N6OS — CID 47453450

IUPAC3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCN(CCC#N)Cn1nc(CCC(N)=O)n(C)c1=S
InChIInChI=1S/C12H20N6OS/c1-3-17(8-4-7-13)9-18-12(20)16(2)11(15-18)6-5-10(14)19/h3-6,8-9H2,1-2H3,(H2,14,19)
InChIKeyHHYCQZOWPLGKOH-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.56
Rot. Bonds8

About 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 47453450) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID47453450
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCN(CCC#N)Cn1nc(CCC(N)=O)n(C)c1=S
InChIInChI=1S/C12H20N6OS/c1-3-17(8-4-7-13)9-18-12(20)16(2)11(15-18)6-5-10(14)19/h3-6,8-9H2,1-2H3,(H2,14,19)
InChIKeyHHYCQZOWPLGKOH-UHFFFAOYSA-N
XLogP0.56
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 47453450) is 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CCN(CCC#N)Cn1nc(CCC(N)=O)n(C)c1=S.
What is the InChIKey of 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is HHYCQZOWPLGKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-3-17(8-4-7-13)9-18-12(20)16(2)11(15-18)6-5-10(14)19/h3-6,8-9H2,1-2H3,(H2,14,19).
What are the key properties of 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 296.40 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 47453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).