3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

C25H22ClN5O — CID 51366001

IUPAC3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCC(C)Oc1ccc(CNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H22ClN5O/c1-16(2)32-20-12-10-17(11-13-20)15-27-24-21-8-3-4-9-22(21)31-25(28-24)23(29-30-31)18-6-5-7-19(26)14-18/h3-14,16H,15H2,1-2H3,(H,27,28)
InChIKeyITMYPCKHMVKOOI-UHFFFAOYSA-N
MW443.94 g/mol
LogP6.00
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 51366001) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID51366001
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCC(C)Oc1ccc(CNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H22ClN5O/c1-16(2)32-20-12-10-17(11-13-20)15-27-24-21-8-3-4-9-22(21)31-25(28-24)23(29-30-31)18-6-5-7-19(26)14-18/h3-14,16H,15H2,1-2H3,(H,27,28)
InChIKeyITMYPCKHMVKOOI-UHFFFAOYSA-N
XLogP6.00
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 51366001) is 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is CC(C)Oc1ccc(CNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is ITMYPCKHMVKOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-16(2)32-20-12-10-17(11-13-20)15-27-24-21-8-3-4-9-22(21)31-25(28-24)23(29-30-31)18-6-5-7-19(26)14-18/h3-14,16H,15H2,1-2H3,(H,27,28).
What are the key properties of 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 443.94 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 51366001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).