2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

C16H11ClN4OS — CID 3568227

IUPAC2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILESS=c1nc2ccccc2c2nc(COc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C16H11ClN4OS/c17-10-5-7-11(8-6-10)22-9-14-19-15-12-3-1-2-4-13(12)18-16(23)21(15)20-14/h1-8H,9H2,(H,19,20)
InChIKeyFULFZXUUFKEWDZ-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.17
Rot. Bonds3

About 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (PubChem CID 3568227) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
PubChem CID3568227
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILESS=c1nc2ccccc2c2nc(COc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C16H11ClN4OS/c17-10-5-7-11(8-6-10)22-9-14-19-15-12-3-1-2-4-13(12)18-16(23)21(15)20-14/h1-8H,9H2,(H,19,20)
InChIKeyFULFZXUUFKEWDZ-UHFFFAOYSA-N
XLogP4.17
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (CID 3568227) is 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is S=c1nc2ccccc2c2nc(COc3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The InChIKey is FULFZXUUFKEWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c17-10-5-7-11(8-6-10)22-9-14-19-15-12-3-1-2-4-13(12)18-16(23)21(15)20-14/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione has a molecular weight of 342.81 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is sourced from PubChem (CID 3568227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).