6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one

C16H14ClN5O — CID 167897359

IUPAC6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one
SMILESCN1C(=O)c2cc(Cl)ccc2NC1c1cccc2nnn(C)c12
InChIInChI=1S/C16H14ClN5O/c1-21-15(10-4-3-5-13-14(10)22(2)20-19-13)18-12-7-6-9(17)8-11(12)16(21)23/h3-8,15,18H,1-2H3
InChIKeyKJIJWEXICZPZHI-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.82
Rot. Bonds1

About 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one

6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 167897359) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one
PubChem CID167897359
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one
SMILESCN1C(=O)c2cc(Cl)ccc2NC1c1cccc2nnn(C)c12
InChIInChI=1S/C16H14ClN5O/c1-21-15(10-4-3-5-13-14(10)22(2)20-19-13)18-12-7-6-9(17)8-11(12)16(21)23/h3-8,15,18H,1-2H3
InChIKeyKJIJWEXICZPZHI-UHFFFAOYSA-N
XLogP2.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one (CID 167897359) is 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one is CN1C(=O)c2cc(Cl)ccc2NC1c1cccc2nnn(C)c12.
What is the InChIKey of 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is KJIJWEXICZPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-21-15(10-4-3-5-13-14(10)22(2)20-19-13)18-12-7-6-9(17)8-11(12)16(21)23/h3-8,15,18H,1-2H3.
What are the key properties of 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one?
6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 327.78 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2-(3-methylbenzotriazol-4-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 167897359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).