3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C17H23N5OS — CID 9183945

IUPAC3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(N)=O)nn(CN2CCc3ccccc3C2)c1=S
InChIInChI=1S/C17H23N5OS/c1-2-21-16(8-7-15(18)23)19-22(17(21)24)12-20-10-9-13-5-3-4-6-14(13)11-20/h3-6H,2,7-12H2,1H3,(H2,18,23)
InChIKeyAQMLLULHOIMQCO-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.87
Rot. Bonds6

About 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9183945) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9183945
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(N)=O)nn(CN2CCc3ccccc3C2)c1=S
InChIInChI=1S/C17H23N5OS/c1-2-21-16(8-7-15(18)23)19-22(17(21)24)12-20-10-9-13-5-3-4-6-14(13)11-20/h3-6H,2,7-12H2,1H3,(H2,18,23)
InChIKeyAQMLLULHOIMQCO-UHFFFAOYSA-N
XLogP1.87
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.87
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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9183945) is 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CCn1c(CCC(N)=O)nn(CN2CCc3ccccc3C2)c1=S.
What is the InChIKey of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is AQMLLULHOIMQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-2-21-16(8-7-15(18)23)19-22(17(21)24)12-20-10-9-13-5-3-4-6-14(13)11-20/h3-6H,2,7-12H2,1H3,(H2,18,23).
What are the key properties of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 345.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9183945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).