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

C16H13N5 — CID 50879825

IUPAC2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccccc3[nH]2)ccc1-n1cnnc1
InChIInChI=1S/C16H13N5/c1-11-8-12(6-7-15(11)21-9-17-18-10-21)16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,19,20)
InChIKeyJFPHMVMKAHXHBC-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.12
Rot. Bonds2

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

2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole (PubChem CID 50879825) has the molecular formula C16H13N5 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
PubChem CID50879825
Molecular FormulaC16H13N5
Molecular Weight275.31 g/mol
Exact Mass275.12
IUPAC Name2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccccc3[nH]2)ccc1-n1cnnc1
InChIInChI=1S/C16H13N5/c1-11-8-12(6-7-15(11)21-9-17-18-10-21)16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,19,20)
InChIKeyJFPHMVMKAHXHBC-UHFFFAOYSA-N
XLogP3.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole (CID 50879825) is 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole is Cc1cc(-c2nc3ccccc3[nH]2)ccc1-n1cnnc1.
What is the InChIKey of 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
The InChIKey is JFPHMVMKAHXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c1-11-8-12(6-7-15(11)21-9-17-18-10-21)16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,19,20).
What are the key properties of 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole?
2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole has a molecular weight of 275.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 50879825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).