3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one

C17H14ClN5O2 — CID 162647264

IUPAC3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CC(O)Cn1nnc2ccccc21
InChIInChI=1S/C17H14ClN5O2/c18-11-5-6-13-15(7-11)19-10-22(17(13)25)8-12(24)9-23-16-4-2-1-3-14(16)20-21-23/h1-7,10,12,24H,8-9H2
InChIKeyYNSHTAFFXPZDNU-UHFFFAOYSA-N
MW355.79 g/mol
LogP1.86
Rot. Bonds4

About 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one

3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one (PubChem CID 162647264) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one
PubChem CID162647264
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CC(O)Cn1nnc2ccccc21
InChIInChI=1S/C17H14ClN5O2/c18-11-5-6-13-15(7-11)19-10-22(17(13)25)8-12(24)9-23-16-4-2-1-3-14(16)20-21-23/h1-7,10,12,24H,8-9H2
InChIKeyYNSHTAFFXPZDNU-UHFFFAOYSA-N
XLogP1.86
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one?
The IUPAC name of 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one (CID 162647264) is 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one.
What is the SMILES notation for 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one?
The canonical SMILES for 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one is O=c1c2ccc(Cl)cc2ncn1CC(O)Cn1nnc2ccccc21.
What is the InChIKey of 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one?
The InChIKey is YNSHTAFFXPZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c18-11-5-6-13-15(7-11)19-10-22(17(13)25)8-12(24)9-23-16-4-2-1-3-14(16)20-21-23/h1-7,10,12,24H,8-9H2.
What are the key properties of 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one?
3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one has a molecular weight of 355.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-1-yl)-2-hydroxypropyl]-7-chloroquinazolin-4-one is sourced from PubChem (CID 162647264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).