6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole

C19H22N6 — CID 46995708

IUPAC6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C)n1-n1cnnc1
InChIInChI=1S/C19H22N6/c1-12-8-15(13(2)25(12)24-10-20-21-11-24)18-22-16-7-6-14(19(3,4)5)9-17(16)23-18/h6-11H,1-5H3,(H,22,23)
InChIKeyLFBJKMBEQNTLEG-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.85
Rot. Bonds2

About 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole

6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole (PubChem CID 46995708) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole
PubChem CID46995708
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C)n1-n1cnnc1
InChIInChI=1S/C19H22N6/c1-12-8-15(13(2)25(12)24-10-20-21-11-24)18-22-16-7-6-14(19(3,4)5)9-17(16)23-18/h6-11H,1-5H3,(H,22,23)
InChIKeyLFBJKMBEQNTLEG-UHFFFAOYSA-N
XLogP3.85
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole (CID 46995708) is 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole is Cc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C)n1-n1cnnc1.
What is the InChIKey of 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole?
The InChIKey is LFBJKMBEQNTLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-12-8-15(13(2)25(12)24-10-20-21-11-24)18-22-16-7-6-14(19(3,4)5)9-17(16)23-18/h6-11H,1-5H3,(H,22,23).
What are the key properties of 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole?
6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole has a molecular weight of 334.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole is sourced from PubChem (CID 46995708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).