6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

C14H19N5OS — CID 82521989

IUPAC6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCC(C)n1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CN(C)CC2
InChIInChI=1S/C14H19N5OS/c1-8(2)19-11-4-5-18(3)7-9(11)6-10(13(19)20)12-15-14(21)17-16-12/h6,8H,4-5,7H2,1-3H3,(H2,15,16,17,21)
InChIKeyUZRNUCLJUXIJIL-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.86
Rot. Bonds2

About 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 82521989) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID82521989
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCC(C)n1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CN(C)CC2
InChIInChI=1S/C14H19N5OS/c1-8(2)19-11-4-5-18(3)7-9(11)6-10(13(19)20)12-15-14(21)17-16-12/h6,8H,4-5,7H2,1-3H3,(H2,15,16,17,21)
InChIKeyUZRNUCLJUXIJIL-UHFFFAOYSA-N
XLogP1.86
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 82521989) is 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is CC(C)n1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CN(C)CC2.
What is the InChIKey of 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is UZRNUCLJUXIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-8(2)19-11-4-5-18(3)7-9(11)6-10(13(19)20)12-15-14(21)17-16-12/h6,8H,4-5,7H2,1-3H3,(H2,15,16,17,21).
What are the key properties of 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 305.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-propan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 82521989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).