1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one

C14H16N4OS — CID 82522441

IUPAC1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESO=c1c(-c2nc(=S)[nH][nH]2)cc2c(n1C1CC1)CCCC2
InChIInChI=1S/C14H16N4OS/c19-13-10(12-15-14(20)17-16-12)7-8-3-1-2-4-11(8)18(13)9-5-6-9/h7,9H,1-6H2,(H2,15,16,17,20)
InChIKeyRELLLRDMNCMKRV-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.51
Rot. Bonds2

About 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one

1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522441) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522441
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESO=c1c(-c2nc(=S)[nH][nH]2)cc2c(n1C1CC1)CCCC2
InChIInChI=1S/C14H16N4OS/c19-13-10(12-15-14(20)17-16-12)7-8-3-1-2-4-11(8)18(13)9-5-6-9/h7,9H,1-6H2,(H2,15,16,17,20)
InChIKeyRELLLRDMNCMKRV-UHFFFAOYSA-N
XLogP2.51
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one (CID 82522441) is 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one is O=c1c(-c2nc(=S)[nH][nH]2)cc2c(n1C1CC1)CCCC2.
What is the InChIKey of 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is RELLLRDMNCMKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-13-10(12-15-14(20)17-16-12)7-8-3-1-2-4-11(8)18(13)9-5-6-9/h7,9H,1-6H2,(H2,15,16,17,20).
What are the key properties of 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one?
1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 288.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).