4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

C13H12BrN5 — CID 79817917

IUPAC4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCc1cc2nnc(-c3cc(Br)ccc3N)n2c(C)n1
InChIInChI=1S/C13H12BrN5/c1-7-5-12-17-18-13(19(12)8(2)16-7)10-6-9(14)3-4-11(10)15/h3-6H,15H2,1-2H3
InChIKeyZQKQILKSVOIKJA-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.75
Rot. Bonds1

About 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 79817917) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID79817917
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCc1cc2nnc(-c3cc(Br)ccc3N)n2c(C)n1
InChIInChI=1S/C13H12BrN5/c1-7-5-12-17-18-13(19(12)8(2)16-7)10-6-9(14)3-4-11(10)15/h3-6H,15H2,1-2H3
InChIKeyZQKQILKSVOIKJA-UHFFFAOYSA-N
XLogP2.75
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.75
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

2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline
CID 79817684
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline
CID 79817280
3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428008
4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline
CID 107795301
3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 42631944
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-dimethylthiophen-2-amine
CID 79817585
3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428437
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
CID 79817681
5-(2-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597483
4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62722487
3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 114023908
3-(3-bromophenyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82061334

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 79817917) is 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is Cc1cc2nnc(-c3cc(Br)ccc3N)n2c(C)n1.
What is the InChIKey of 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is ZQKQILKSVOIKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-7-5-12-17-18-13(19(12)8(2)16-7)10-6-9(14)3-4-11(10)15/h3-6H,15H2,1-2H3.
What are the key properties of 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 318.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 79817917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).