3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline

C13H12ClN5 — CID 43329194

IUPAC3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc3cc(Cl)ncn23)c1
InChIInChI=1S/C13H12ClN5/c1-18(2)10-5-3-4-9(6-10)13-17-16-12-7-11(14)15-8-19(12)13/h3-8H,1-2H3
InChIKeyNHLWMQKXYLJBOW-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.51
Rot. Bonds2

About 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline

3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline (PubChem CID 43329194) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline
PubChem CID43329194
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc3cc(Cl)ncn23)c1
InChIInChI=1S/C13H12ClN5/c1-18(2)10-5-3-4-9(6-10)13-17-16-12-7-11(14)15-8-19(12)13/h3-8H,1-2H3
InChIKeyNHLWMQKXYLJBOW-UHFFFAOYSA-N
XLogP2.51
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 737207
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494
2-Methyl-7-(3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 736074
2-(4-Chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 738354
3-((3-Chlorophenyl)amino)-4-((3-methylphenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327827
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 7416167
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
5-Chloro-3-(3-nitrophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 623626
7-(4-Chlorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 824033
5-Methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2295889
6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474423

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline?
The IUPAC name of 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline (CID 43329194) is 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline is CN(C)c1cccc(-c2nnc3cc(Cl)ncn23)c1.
What is the InChIKey of 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline?
The InChIKey is NHLWMQKXYLJBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-18(2)10-5-3-4-9(6-10)13-17-16-12-7-11(14)15-8-19(12)13/h3-8H,1-2H3.
What are the key properties of 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline?
3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline has a molecular weight of 273.73 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 43329194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).