7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C12H9ClN6 — CID 135646331

IUPAC7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2ncnc2NC1c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)19-12(18-10)16-6-17-19/h1-4,6,10H,15H2,(H,16,17,18)
InChIKeyFGVOYGWIMLZIIC-UHFFFAOYSA-N
MW272.70 g/mol
LogP1.75
Rot. Bonds1

About 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 135646331) has the molecular formula C12H9ClN6 and a molecular weight of 272.70 g/mol. Its IUPAC name is 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID135646331
Molecular FormulaC12H9ClN6
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2ncnc2NC1c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)19-12(18-10)16-6-17-19/h1-4,6,10H,15H2,(H,16,17,18)
InChIKeyFGVOYGWIMLZIIC-UHFFFAOYSA-N
XLogP1.75
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 135646331) is 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#CC1=C(N)n2ncnc2NC1c1ccc(Cl)cc1.
What is the InChIKey of 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is FGVOYGWIMLZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)19-12(18-10)16-6-17-19/h1-4,6,10H,15H2,(H,16,17,18).
What are the key properties of 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 272.70 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135646331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).