7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one

C17H21N5OS — CID 131945914

IUPAC7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one
SMILESCCCn1cnnc1CNCc1cc2ccc(SC)cc2[nH]c1=O
InChIInChI=1S/C17H21N5OS/c1-3-6-22-11-19-21-16(22)10-18-9-13-7-12-4-5-14(24-2)8-15(12)20-17(13)23/h4-5,7-8,11,18H,3,6,9-10H2,1-2H3,(H,20,23)
InChIKeyPQTDIVKSVSCCOY-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.54
Rot. Bonds7

About 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one

7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one (PubChem CID 131945914) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one
PubChem CID131945914
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one
SMILESCCCn1cnnc1CNCc1cc2ccc(SC)cc2[nH]c1=O
InChIInChI=1S/C17H21N5OS/c1-3-6-22-11-19-21-16(22)10-18-9-13-7-12-4-5-14(24-2)8-15(12)20-17(13)23/h4-5,7-8,11,18H,3,6,9-10H2,1-2H3,(H,20,23)
InChIKeyPQTDIVKSVSCCOY-UHFFFAOYSA-N
XLogP2.54
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one?
The IUPAC name of 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one (CID 131945914) is 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one is CCCn1cnnc1CNCc1cc2ccc(SC)cc2[nH]c1=O.
What is the InChIKey of 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one?
The InChIKey is PQTDIVKSVSCCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-3-6-22-11-19-21-16(22)10-18-9-13-7-12-4-5-14(24-2)8-15(12)20-17(13)23/h4-5,7-8,11,18H,3,6,9-10H2,1-2H3,(H,20,23).
What are the key properties of 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one?
7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one has a molecular weight of 343.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-3-[[(4-propyl-1,2,4-triazol-3-yl)methylamino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 131945914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).