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

C13H12FN5 — CID 107795301

IUPAC4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline
SMILESCc1cc2nnc(-c3ccc(N)cc3F)n2c(C)n1
InChIInChI=1S/C13H12FN5/c1-7-5-12-17-18-13(19(12)8(2)16-7)10-4-3-9(15)6-11(10)14/h3-6H,15H2,1-2H3
InChIKeyHPYZEZPKHNFFFL-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.13
Rot. Bonds1

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

4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline (PubChem CID 107795301) has the molecular formula C13H12FN5 and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline
PubChem CID107795301
Molecular FormulaC13H12FN5
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC Name4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline
SMILESCc1cc2nnc(-c3ccc(N)cc3F)n2c(C)n1
InChIInChI=1S/C13H12FN5/c1-7-5-12-17-18-13(19(12)8(2)16-7)10-4-3-9(15)6-11(10)14/h3-6H,15H2,1-2H3
InChIKeyHPYZEZPKHNFFFL-UHFFFAOYSA-N
XLogP2.13
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.13
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
4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79817917
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline
CID 79817280
3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 114002407
3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 42631944
3-fluoro-4-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 107795299
3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline
CID 79818145
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-dimethylthiophen-2-amine
CID 79817585
3-fluoro-4-(2-fluoro-4-methylphenyl)aniline
CID 90222645
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)propan-1-amine
CID 79817683
1-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-2-methylpropan-2-amine
CID 79817588
4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline
CID 70247161

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline?
The IUPAC name of 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline (CID 107795301) is 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline?
The canonical SMILES for 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline is Cc1cc2nnc(-c3ccc(N)cc3F)n2c(C)n1.
What is the InChIKey of 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline?
The InChIKey is HPYZEZPKHNFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5/c1-7-5-12-17-18-13(19(12)8(2)16-7)10-4-3-9(15)6-11(10)14/h3-6H,15H2,1-2H3.
What are the key properties of 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline?
4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline has a molecular weight of 257.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-fluoroaniline is sourced from PubChem (CID 107795301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).