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

C9H5ClN6O — CID 13267901

IUPAC6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1-c1nn[nH]n1
InChIInChI=1S/C9H5ClN6O/c10-5-1-2-7-6(3-5)8(17)16(4-11-7)9-12-14-15-13-9/h1-4H,(H,12,13,14,15)
InChIKeyXAICGUSPSFQKFM-UHFFFAOYSA-N
MW248.63 g/mol
LogP0.55
Rot. Bonds1

About 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one

6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one (PubChem CID 13267901) has the molecular formula C9H5ClN6O and a molecular weight of 248.63 g/mol. Its IUPAC name is 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one
PubChem CID13267901
Molecular FormulaC9H5ClN6O
Molecular Weight248.63 g/mol
Exact Mass248.02
IUPAC Name6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1-c1nn[nH]n1
InChIInChI=1S/C9H5ClN6O/c10-5-1-2-7-6(3-5)8(17)16(4-11-7)9-12-14-15-13-9/h1-4H,(H,12,13,14,15)
InChIKeyXAICGUSPSFQKFM-UHFFFAOYSA-N
XLogP0.55
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.63
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one?
The IUPAC name of 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one (CID 13267901) is 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one is O=c1c2cc(Cl)ccc2ncn1-c1nn[nH]n1.
What is the InChIKey of 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one?
The InChIKey is XAICGUSPSFQKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN6O/c10-5-1-2-7-6(3-5)8(17)16(4-11-7)9-12-14-15-13-9/h1-4H,(H,12,13,14,15).
What are the key properties of 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one?
6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one has a molecular weight of 248.63 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2H-tetrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 13267901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).