7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione

C15H11ClN4S — CID 136735908

IUPAC7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione
SMILESS=c1[nH]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)N2
InChIInChI=1S/C15H11ClN4S/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)17-14-18-19-15(21)20(12)14/h1-8,13H,(H,17,18)(H,19,21)
InChIKeyNWTJDMPBDDVTNP-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.10
Rot. Bonds1

About 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione

7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione (PubChem CID 136735908) has the molecular formula C15H11ClN4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione.

Molecular Properties

Compound Name7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione
PubChem CID136735908
Molecular FormulaC15H11ClN4S
Molecular Weight314.80 g/mol
Exact Mass314.04
IUPAC Name7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione
SMILESS=c1[nH]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)N2
InChIInChI=1S/C15H11ClN4S/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)17-14-18-19-15(21)20(12)14/h1-8,13H,(H,17,18)(H,19,21)
InChIKeyNWTJDMPBDDVTNP-UHFFFAOYSA-N
XLogP4.10
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.10
H-Bond Donors ≤ 52
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 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione?
The IUPAC name of 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione (CID 136735908) is 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione.
What is the SMILES notation for 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione?
The canonical SMILES for 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione is S=c1[nH]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)N2.
What is the InChIKey of 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione?
The InChIKey is NWTJDMPBDDVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4S/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)17-14-18-19-15(21)20(12)14/h1-8,13H,(H,17,18)(H,19,21).
What are the key properties of 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione?
7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione has a molecular weight of 314.80 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione is sourced from PubChem (CID 136735908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).