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

C17H13N5 — CID 82167018

IUPAC3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESNc1cccc(-c2nnc3cc(-c4ccccc4)ncn23)c1
InChIInChI=1S/C17H13N5/c18-14-8-4-7-13(9-14)17-21-20-16-10-15(19-11-22(16)17)12-5-2-1-3-6-12/h1-11H,18H2
InChIKeyMNAYSNPCXGHAOV-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.04
Rot. Bonds2

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

3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 82167018) has the molecular formula C17H13N5 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID82167018
Molecular FormulaC17H13N5
Molecular Weight287.33 g/mol
Exact Mass287.12
IUPAC Name3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESNc1cccc(-c2nnc3cc(-c4ccccc4)ncn23)c1
InChIInChI=1S/C17H13N5/c18-14-8-4-7-13(9-14)17-21-20-16-10-15(19-11-22(16)17)12-5-2-1-3-6-12/h1-11H,18H2
InChIKeyMNAYSNPCXGHAOV-UHFFFAOYSA-N
XLogP3.04
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-3-(3-iodophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144463
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
2-[3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenyl]ethanamine
CID 63795658
3-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 82058636
3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline
CID 43329194
3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline
CID 62721289
2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 107813656
3-[6-(3-aminophenyl)-4-[4-(3,5-diphenylphenyl)phenyl]-2-pyridinyl]aniline
CID 143332124
3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline
CID 852672
3-[7-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]aniline
CID 143707303
3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62695272
[4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-2-pyridinyl]methanamine
CID 114324856

Frequently Asked Questions

What is the IUPAC name of 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 82167018) is 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is Nc1cccc(-c2nnc3cc(-c4ccccc4)ncn23)c1.
What is the InChIKey of 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is MNAYSNPCXGHAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5/c18-14-8-4-7-13(9-14)17-21-20-16-10-15(19-11-22(16)17)12-5-2-1-3-6-12/h1-11H,18H2.
What are the key properties of 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 287.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 82167018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).