2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline

C13H12ClN5 — CID 107050381

IUPAC2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESCc1cc(C)n2c(-c3cccc(Cl)c3N)nnc2n1
InChIInChI=1S/C13H12ClN5/c1-7-6-8(2)19-12(17-18-13(19)16-7)9-4-3-5-10(14)11(9)15/h3-6H,15H2,1-2H3
InChIKeyGNNFCCKLKKASIG-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.64
Rot. Bonds1

About 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline

2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (PubChem CID 107050381) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
PubChem CID107050381
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESCc1cc(C)n2c(-c3cccc(Cl)c3N)nnc2n1
InChIInChI=1S/C13H12ClN5/c1-7-6-8(2)19-12(17-18-13(19)16-7)9-4-3-5-10(14)11(9)15/h3-6H,15H2,1-2H3
InChIKeyGNNFCCKLKKASIG-UHFFFAOYSA-N
XLogP2.64
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 65345377
2-chloro-6-(6-chloro-1-methylbenzimidazol-2-yl)aniline
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2-chloro-6-(1-propan-2-yltetrazol-5-yl)aniline
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2-chloro-6-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
CID 107050425
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propan-2-amine
CID 61265141
(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
CID 82025953
2-chloro-6-(5-methyl-1H-pyrazol-3-yl)aniline
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5-(3-chloro-2-methylphenyl)-1,2,4-triazole-3,4-diamine
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8-chloro-3-(3-chloro-2-fluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 81264986
4-(2,3-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 39796773
2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The IUPAC name of 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (CID 107050381) is 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.
What is the SMILES notation for 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The canonical SMILES for 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is Cc1cc(C)n2c(-c3cccc(Cl)c3N)nnc2n1.
What is the InChIKey of 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The InChIKey is GNNFCCKLKKASIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-7-6-8(2)19-12(17-18-13(19)16-7)9-4-3-5-10(14)11(9)15/h3-6H,15H2,1-2H3.
What are the key properties of 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline has a molecular weight of 273.73 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is sourced from PubChem (CID 107050381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).