3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile

C15H14ClN7 — CID 133354454

IUPAC3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile
SMILESCc1cc(NCCNc2c(Cl)cccc2C#N)n2ncnc2n1
InChIInChI=1S/C15H14ClN7/c1-10-7-13(23-15(22-10)20-9-21-23)18-5-6-19-14-11(8-17)3-2-4-12(14)16/h2-4,7,9,18-19H,5-6H2,1H3
InChIKeyQRBKGNDYRXRSPB-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.48
Rot. Bonds5

About 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile

3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile (PubChem CID 133354454) has the molecular formula C15H14ClN7 and a molecular weight of 327.78 g/mol. Its IUPAC name is 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile
PubChem CID133354454
Molecular FormulaC15H14ClN7
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile
SMILESCc1cc(NCCNc2c(Cl)cccc2C#N)n2ncnc2n1
InChIInChI=1S/C15H14ClN7/c1-10-7-13(23-15(22-10)20-9-21-23)18-5-6-19-14-11(8-17)3-2-4-12(14)16/h2-4,7,9,18-19H,5-6H2,1H3
InChIKeyQRBKGNDYRXRSPB-UHFFFAOYSA-N
XLogP2.48
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile (CID 133354454) is 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile is Cc1cc(NCCNc2c(Cl)cccc2C#N)n2ncnc2n1.
What is the InChIKey of 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile?
The InChIKey is QRBKGNDYRXRSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7/c1-10-7-13(23-15(22-10)20-9-21-23)18-5-6-19-14-11(8-17)3-2-4-12(14)16/h2-4,7,9,18-19H,5-6H2,1H3.
What are the key properties of 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile?
3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile has a molecular weight of 327.78 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 133354454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).