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

C18H15N5OS — CID 155562707

IUPAC1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one
SMILESNn1c(Cn2c(=O)cc(-c3ccccc3)c3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H15N5OS/c19-23-16(20-21-18(23)25)11-22-15-9-5-4-8-13(15)14(10-17(22)24)12-6-2-1-3-7-12/h1-10H,11,19H2,(H,21,25)
InChIKeyLRDNUUHTJBHKIK-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.68
Rot. Bonds3

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

1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one (PubChem CID 155562707) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one.

Molecular Properties

Compound Name1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one
PubChem CID155562707
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one
SMILESNn1c(Cn2c(=O)cc(-c3ccccc3)c3ccccc32)n[nH]c1=S
InChIInChI=1S/C18H15N5OS/c19-23-16(20-21-18(23)25)11-22-15-9-5-4-8-13(15)14(10-17(22)24)12-6-2-1-3-7-12/h1-10H,11,19H2,(H,21,25)
InChIKeyLRDNUUHTJBHKIK-UHFFFAOYSA-N
XLogP2.68
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.68
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]-4-phenylquinolin-2-one?
The IUPAC name of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one (CID 155562707) is 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one.
What is the SMILES notation for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one?
The canonical SMILES for 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one is Nn1c(Cn2c(=O)cc(-c3ccccc3)c3ccccc32)n[nH]c1=S.
What is the InChIKey of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one?
The InChIKey is LRDNUUHTJBHKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c19-23-16(20-21-18(23)25)11-22-15-9-5-4-8-13(15)14(10-17(22)24)12-6-2-1-3-7-12/h1-10H,11,19H2,(H,21,25).
What are the key properties of 1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one?
1-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-phenylquinolin-2-one has a molecular weight of 349.42 g/mol, XLogP of 2.68, 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]-4-phenylquinolin-2-one is sourced from PubChem (CID 155562707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).