3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide

C19H20N6O2S — CID 36739654

IUPAC3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
SMILESCN(Cc1cccc(C#N)c1)Cn1nc(-c2ccco2)n(CCC(N)=O)c1=S
InChIInChI=1S/C19H20N6O2S/c1-23(12-15-5-2-4-14(10-15)11-20)13-25-19(28)24(8-7-17(21)26)18(22-25)16-6-3-9-27-16/h2-6,9-10H,7-8,12-13H2,1H3,(H2,21,26)
InChIKeySWEZDODSPURWJV-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.51
Rot. Bonds8

About 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide

3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide (PubChem CID 36739654) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
PubChem CID36739654
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
SMILESCN(Cc1cccc(C#N)c1)Cn1nc(-c2ccco2)n(CCC(N)=O)c1=S
InChIInChI=1S/C19H20N6O2S/c1-23(12-15-5-2-4-14(10-15)11-20)13-25-19(28)24(8-7-17(21)26)18(22-25)16-6-3-9-27-16/h2-6,9-10H,7-8,12-13H2,1H3,(H2,21,26)
InChIKeySWEZDODSPURWJV-UHFFFAOYSA-N
XLogP2.51
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide (CID 36739654) is 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide is CN(Cc1cccc(C#N)c1)Cn1nc(-c2ccco2)n(CCC(N)=O)c1=S.
What is the InChIKey of 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
The InChIKey is SWEZDODSPURWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-23(12-15-5-2-4-14(10-15)11-20)13-25-19(28)24(8-7-17(21)26)18(22-25)16-6-3-9-27-16/h2-6,9-10H,7-8,12-13H2,1H3,(H2,21,26).
What are the key properties of 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?
3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide has a molecular weight of 396.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 36739654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).