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

C12H10BrN5 — CID 107813656

IUPAC2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCc1cc2nnc(-c3ccc(Br)c(N)c3)n2cn1
InChIInChI=1S/C12H10BrN5/c1-7-4-11-16-17-12(18(11)6-15-7)8-2-3-9(13)10(14)5-8/h2-6H,14H2,1H3
InChIKeyAJXDCTQFKCYCKP-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.44
Rot. Bonds1

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

2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 107813656) has the molecular formula C12H10BrN5 and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID107813656
Molecular FormulaC12H10BrN5
Molecular Weight304.15 g/mol
Exact Mass303.01
IUPAC Name2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCc1cc2nnc(-c3ccc(Br)c(N)c3)n2cn1
InChIInChI=1S/C12H10BrN5/c1-7-4-11-16-17-12(18(11)6-15-7)8-2-3-9(13)10(14)5-8/h2-6H,14H2,1H3
InChIKeyAJXDCTQFKCYCKP-UHFFFAOYSA-N
XLogP2.44
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.44
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-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 107813659
[4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-2-pyridinyl]methanamine
CID 114324856
2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pyridin-3-amine
CID 113447833
2-[3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenyl]ethanamine
CID 63795658
2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
CID 136980094
2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 62042603
4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 115411712
2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4-(trifluoromethyl)aniline
CID 66269737
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiophen-2-amine
CID 62043030
3-(4-bromophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82061271
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-1,3-thiazol-2-amine
CID 62793660
3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid
CID 103431018

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 107813656) is 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is Cc1cc2nnc(-c3ccc(Br)c(N)c3)n2cn1.
What is the InChIKey of 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is AJXDCTQFKCYCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5/c1-7-4-11-16-17-12(18(11)6-15-7)8-2-3-9(13)10(14)5-8/h2-6H,14H2,1H3.
What are the key properties of 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 304.15 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 107813656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).