3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline

C19H15N5 — CID 82569247

IUPAC3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccc(-c4ccccn4)cc3)n2)c1
InChIInChI=1S/C19H15N5/c20-16-5-3-4-15(12-16)19-22-18(23-24-19)14-9-7-13(8-10-14)17-6-1-2-11-21-17/h1-12H,20H2,(H,22,23,24)
InChIKeySDOCZLRUFAXYCT-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.78
Rot. Bonds3

About 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline

3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569247) has the molecular formula C19H15N5 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569247
Molecular FormulaC19H15N5
Molecular Weight313.36 g/mol
Exact Mass313.13
IUPAC Name3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccc(-c4ccccn4)cc3)n2)c1
InChIInChI=1S/C19H15N5/c20-16-5-3-4-15(12-16)19-22-18(23-24-19)14-9-7-13(8-10-14)17-6-1-2-11-21-17/h1-12H,20H2,(H,22,23,24)
InChIKeySDOCZLRUFAXYCT-UHFFFAOYSA-N
XLogP3.78
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
2-chloro-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 82569473
6-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoxaline
CID 62873862
3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569258
ethane;2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 143481678
2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen
CID 161413164
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
sodium 2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine
CID 22564555

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569247) is 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(-c3ccc(-c4ccccn4)cc3)n2)c1.
What is the InChIKey of 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is SDOCZLRUFAXYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5/c20-16-5-3-4-15(12-16)19-22-18(23-24-19)14-9-7-13(8-10-14)17-6-1-2-11-21-17/h1-12H,20H2,(H,22,23,24).
What are the key properties of 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 313.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).