4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole

C13H10N8 — CID 166643265

IUPAC4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole
SMILESc1n[nH]cc1-c1cc(-c2cn[nH]n2)cc(-c2cn[nH]n2)c1
InChIInChI=1S/C13H10N8/c1-8(11-4-14-15-5-11)2-10(13-7-17-21-19-13)3-9(1)12-6-16-20-18-12/h1-7H,(H,14,15)(H,16,18,20)(H,17,19,21)
InChIKeyJUOUKPIECYJZHN-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.65
Rot. Bonds3

About 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole

4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole (PubChem CID 166643265) has the molecular formula C13H10N8 and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole
PubChem CID166643265
Molecular FormulaC13H10N8
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole
SMILESc1n[nH]cc1-c1cc(-c2cn[nH]n2)cc(-c2cn[nH]n2)c1
InChIInChI=1S/C13H10N8/c1-8(11-4-14-15-5-11)2-10(13-7-17-21-19-13)3-9(1)12-6-16-20-18-12/h1-7H,(H,14,15)(H,16,18,20)(H,17,19,21)
InChIKeyJUOUKPIECYJZHN-UHFFFAOYSA-N
XLogP1.65
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole?
The IUPAC name of 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole (CID 166643265) is 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole?
The canonical SMILES for 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole is c1n[nH]cc1-c1cc(-c2cn[nH]n2)cc(-c2cn[nH]n2)c1.
What is the InChIKey of 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole?
The InChIKey is JUOUKPIECYJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8/c1-8(11-4-14-15-5-11)2-10(13-7-17-21-19-13)3-9(1)12-6-16-20-18-12/h1-7H,(H,14,15)(H,16,18,20)(H,17,19,21).
What are the key properties of 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole?
4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole has a molecular weight of 278.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-pyrazol-4-yl)-5-(2H-triazol-4-yl)phenyl]-2H-triazole is sourced from PubChem (CID 166643265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).