1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one

C19H17N5OS — CID 155564770

IUPAC1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one
SMILESCc1cccc2c(-c3ccccc3)cc(=O)n(Cc3n[nH]c(=S)n3N)c12
InChIInChI=1S/C19H17N5OS/c1-12-6-5-9-14-15(13-7-3-2-4-8-13)10-17(25)23(18(12)14)11-16-21-22-19(26)24(16)20/h2-10H,11,20H2,1H3,(H,22,26)
InChIKeyUMBJHHZFFHAARX-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.99
Rot. Bonds3

About 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one

1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one (PubChem CID 155564770) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one.

Molecular Properties

Compound Name1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one
PubChem CID155564770
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one
SMILESCc1cccc2c(-c3ccccc3)cc(=O)n(Cc3n[nH]c(=S)n3N)c12
InChIInChI=1S/C19H17N5OS/c1-12-6-5-9-14-15(13-7-3-2-4-8-13)10-17(25)23(18(12)14)11-16-21-22-19(26)24(16)20/h2-10H,11,20H2,1H3,(H,22,26)
InChIKeyUMBJHHZFFHAARX-UHFFFAOYSA-N
XLogP2.99
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
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 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one?
The IUPAC name of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one (CID 155564770) is 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one.
What is the SMILES notation for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one?
The canonical SMILES for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one is Cc1cccc2c(-c3ccccc3)cc(=O)n(Cc3n[nH]c(=S)n3N)c12.
What is the InChIKey of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one?
The InChIKey is UMBJHHZFFHAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-6-5-9-14-15(13-7-3-2-4-8-13)10-17(25)23(18(12)14)11-16-21-22-19(26)24(16)20/h2-10H,11,20H2,1H3,(H,22,26).
What are the key properties of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one?
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one has a molecular weight of 363.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-8-methyl-4-phenylquinolin-2-one is sourced from PubChem (CID 155564770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).