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

C24H22ClN5O — CID 156537049

IUPAC1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol
SMILESCN(c1cccc(C#CC2(O)CCCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C24H22ClN5O/c1-29(19-7-5-6-17(14-19)10-13-24(31)11-3-2-4-12-24)22-20-9-8-18(25)15-21(20)30-16-26-28-23(30)27-22/h5-9,14-16,31H,2-4,11-12H2,1H3
InChIKeyPQZBJLJCRKPRAA-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.75
Rot. Bonds2

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

1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol (PubChem CID 156537049) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol
PubChem CID156537049
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol
SMILESCN(c1cccc(C#CC2(O)CCCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C24H22ClN5O/c1-29(19-7-5-6-17(14-19)10-13-24(31)11-3-2-4-12-24)22-20-9-8-18(25)15-21(20)30-16-26-28-23(30)27-22/h5-9,14-16,31H,2-4,11-12H2,1H3
InChIKeyPQZBJLJCRKPRAA-UHFFFAOYSA-N
XLogP4.75
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol (CID 156537049) is 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol is CN(c1cccc(C#CC2(O)CCCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol?
The InChIKey is PQZBJLJCRKPRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-29(19-7-5-6-17(14-19)10-13-24(31)11-3-2-4-12-24)22-20-9-8-18(25)15-21(20)30-16-26-28-23(30)27-22/h5-9,14-16,31H,2-4,11-12H2,1H3.
What are the key properties of 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol?
1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol has a molecular weight of 431.93 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 156537049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).