2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole

C15H11N5 — CID 50879804

IUPAC2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
SMILESc1cc(-c2nc3ccccc3[nH]2)cc(-n2cnnc2)c1
InChIInChI=1S/C15H11N5/c1-2-7-14-13(6-1)18-15(19-14)11-4-3-5-12(8-11)20-9-16-17-10-20/h1-10H,(H,18,19)
InChIKeyPPVYSIIIYDOYOR-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.81
Rot. Bonds2

About 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole

2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole (PubChem CID 50879804) has the molecular formula C15H11N5 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
PubChem CID50879804
Molecular FormulaC15H11N5
Molecular Weight261.29 g/mol
Exact Mass261.10
IUPAC Name2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
SMILESc1cc(-c2nc3ccccc3[nH]2)cc(-n2cnnc2)c1
InChIInChI=1S/C15H11N5/c1-2-7-14-13(6-1)18-15(19-14)11-4-3-5-12(8-11)20-9-16-17-10-20/h1-10H,(H,18,19)
InChIKeyPPVYSIIIYDOYOR-UHFFFAOYSA-N
XLogP2.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
CID 50879825
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-(3-methylsulfanylphenyl)-1H-benzimidazole
CID 168553583
2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole
CID 168554502
3-(1H-benzimidazol-2-yl)-N,N-dimethylbenzamide
CID 168555256

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole (CID 50879804) is 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole is c1cc(-c2nc3ccccc3[nH]2)cc(-n2cnnc2)c1.
What is the InChIKey of 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
The InChIKey is PPVYSIIIYDOYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5/c1-2-7-14-13(6-1)18-15(19-14)11-4-3-5-12(8-11)20-9-16-17-10-20/h1-10H,(H,18,19).
What are the key properties of 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole has a molecular weight of 261.29 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 50879804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).