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

C23H20ClN7O — CID 156557470

IUPAC2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol
SMILESCN(c1cccc(-c2cnc(C(C)(C)O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H20ClN7O/c1-23(2,32)20-12-25-18(11-26-20)14-5-4-6-16(9-14)30(3)21-17-8-7-15(24)10-19(17)31-13-27-29-22(31)28-21/h4-13,32H,1-3H3
InChIKeyOPOVCFHLTAGHER-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.38
Rot. Bonds4

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

2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol (PubChem CID 156557470) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol
PubChem CID156557470
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol
SMILESCN(c1cccc(-c2cnc(C(C)(C)O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H20ClN7O/c1-23(2,32)20-12-25-18(11-26-20)14-5-4-6-16(9-14)30(3)21-17-8-7-15(24)10-19(17)31-13-27-29-22(31)28-21/h4-13,32H,1-3H3
InChIKeyOPOVCFHLTAGHER-UHFFFAOYSA-N
XLogP4.38
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol (CID 156557470) is 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]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]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol is CN(c1cccc(-c2cnc(C(C)(C)O)cn2)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]pyrazin-2-yl]propan-2-ol?
The InChIKey is OPOVCFHLTAGHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-23(2,32)20-12-25-18(11-26-20)14-5-4-6-16(9-14)30(3)21-17-8-7-15(24)10-19(17)31-13-27-29-22(31)28-21/h4-13,32H,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]pyrazin-2-yl]propan-2-ol?
2-[5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazin-2-yl]propan-2-ol has a molecular weight of 445.91 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 156557470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).