4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline

C20H18N4S — CID 4786636

IUPAC4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
SMILESCSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1C
InChIInChI=1S/C20H18N4S/c1-13-8-10-14(11-9-13)18-12-16(15-6-4-5-7-17(15)21-18)19-22-23-20(25-3)24(19)2/h4-12H,1-3H3
InChIKeyQTNQPFVSZAHGQW-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.73
Rot. Bonds3

About 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline

4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline (PubChem CID 4786636) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline.

Molecular Properties

Compound Name4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
PubChem CID4786636
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
SMILESCSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1C
InChIInChI=1S/C20H18N4S/c1-13-8-10-14(11-9-13)18-12-16(15-6-4-5-7-17(15)21-18)19-22-23-20(25-3)24(19)2/h4-12H,1-3H3
InChIKeyQTNQPFVSZAHGQW-UHFFFAOYSA-N
XLogP4.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline?
The IUPAC name of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline (CID 4786636) is 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline.
What is the SMILES notation for 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline?
The canonical SMILES for 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline is CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1C.
What is the InChIKey of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline?
The InChIKey is QTNQPFVSZAHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13-8-10-14(11-9-13)18-12-16(15-6-4-5-7-17(15)21-18)19-22-23-20(25-3)24(19)2/h4-12H,1-3H3.
What are the key properties of 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline?
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline has a molecular weight of 346.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline is sourced from PubChem (CID 4786636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).