4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

C18H14N4S — CID 706172

IUPAC4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C18H14N4S/c1-12-6-2-5-9-16(12)22-17(20-21-18(22)23)15-11-10-13-7-3-4-8-14(13)19-15/h2-11H,1H3,(H,21,23)
InChIKeyMOXHKAYPCUIFIO-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.45
Rot. Bonds2

About 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 706172) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID706172
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccc3ccccc3n2)n[nH]c1=S
InChIInChI=1S/C18H14N4S/c1-12-6-2-5-9-16(12)22-17(20-21-18(22)23)15-11-10-13-7-3-4-8-14(13)19-15/h2-11H,1H3,(H,21,23)
InChIKeyMOXHKAYPCUIFIO-UHFFFAOYSA-N
XLogP4.45
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 706172) is 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2ccc3ccccc3n2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MOXHKAYPCUIFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-12-6-2-5-9-16(12)22-17(20-21-18(22)23)15-11-10-13-7-3-4-8-14(13)19-15/h2-11H,1H3,(H,21,23).
What are the key properties of 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 318.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 706172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).