2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol

C24H21ClN6O — CID 156536669

IUPAC2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol
SMILESCN(c1cccc(-c2ccc(C(C)(C)O)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C24H21ClN6O/c1-24(2,32)21-10-7-16(13-26-21)15-5-4-6-18(11-15)30(3)22-19-9-8-17(25)12-20(19)31-14-27-29-23(31)28-22/h4-14,32H,1-3H3
InChIKeyFTNRVIMPRSPMBA-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.99
Rot. Bonds4

About 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol

2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 156536669) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol
PubChem CID156536669
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol
SMILESCN(c1cccc(-c2ccc(C(C)(C)O)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C24H21ClN6O/c1-24(2,32)21-10-7-16(13-26-21)15-5-4-6-18(11-15)30(3)22-19-9-8-17(25)12-20(19)31-14-27-29-23(31)28-22/h4-14,32H,1-3H3
InChIKeyFTNRVIMPRSPMBA-UHFFFAOYSA-N
XLogP4.99
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol (CID 156536669) is 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol is CN(c1cccc(-c2ccc(C(C)(C)O)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is FTNRVIMPRSPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-24(2,32)21-10-7-16(13-26-21)15-5-4-6-18(11-15)30(3)22-19-9-8-17(25)12-20(19)31-14-27-29-23(31)28-22/h4-14,32H,1-3H3.
What are the key properties of 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol?
2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 444.93 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 156536669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).