2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one

C14H8ClN5O — CID 167960717

IUPAC2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc3n[nH]nc3c2)nc2cccc(Cl)c12
InChIInChI=1S/C14H8ClN5O/c15-8-2-1-3-10-12(8)14(21)17-13(16-10)7-4-5-9-11(6-7)19-20-18-9/h1-6H,(H,16,17,21)(H,18,19,20)
InChIKeyOGXQGHCGRNBSAQ-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.51
Rot. Bonds1

About 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one

2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one (PubChem CID 167960717) has the molecular formula C14H8ClN5O and a molecular weight of 297.71 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one
PubChem CID167960717
Molecular FormulaC14H8ClN5O
Molecular Weight297.71 g/mol
Exact Mass297.04
IUPAC Name2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc3n[nH]nc3c2)nc2cccc(Cl)c12
InChIInChI=1S/C14H8ClN5O/c15-8-2-1-3-10-12(8)14(21)17-13(16-10)7-4-5-9-11(6-7)19-20-18-9/h1-6H,(H,16,17,21)(H,18,19,20)
InChIKeyOGXQGHCGRNBSAQ-UHFFFAOYSA-N
XLogP2.51
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one (CID 167960717) is 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc3n[nH]nc3c2)nc2cccc(Cl)c12.
What is the InChIKey of 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one?
The InChIKey is OGXQGHCGRNBSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5O/c15-8-2-1-3-10-12(8)14(21)17-13(16-10)7-4-5-9-11(6-7)19-20-18-9/h1-6H,(H,16,17,21)(H,18,19,20).
What are the key properties of 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one?
2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one has a molecular weight of 297.71 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yl)-5-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 167960717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).