3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

C27H25ClN4O — CID 75445237

IUPAC3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2NC3(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H25ClN4O/c1-26(2,3)18-11-9-17(10-12-18)23-25(33)29-24-21-7-5-6-8-22(21)30-27(4,32(24)31-23)19-13-15-20(28)16-14-19/h5-16,30H,1-4H3
InChIKeyBVZKSNZXXRGMSY-UHFFFAOYSA-N
MW456.98 g/mol
LogP6.07
Rot. Bonds2

About 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 75445237) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID75445237
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2NC3(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H25ClN4O/c1-26(2,3)18-11-9-17(10-12-18)23-25(33)29-24-21-7-5-6-8-22(21)30-27(4,32(24)31-23)19-13-15-20(28)16-14-19/h5-16,30H,1-4H3
InChIKeyBVZKSNZXXRGMSY-UHFFFAOYSA-N
XLogP6.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 75445237) is 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is CC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2NC3(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is BVZKSNZXXRGMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-26(2,3)18-11-9-17(10-12-18)23-25(33)29-24-21-7-5-6-8-22(21)30-27(4,32(24)31-23)19-13-15-20(28)16-14-19/h5-16,30H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 456.98 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(4-chlorophenyl)-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 75445237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).