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

C20H22N6 — CID 72900585

IUPAC6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole
SMILESCc1nc2ccc(Cc3nc(-c4ccncc4)nn3C(C)(C)C)cc2[nH]1
InChIInChI=1S/C20H22N6/c1-13-22-16-6-5-14(11-17(16)23-13)12-18-24-19(15-7-9-21-10-8-15)25-26(18)20(2,3)4/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyTUPPIGZJJLTDDM-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.87
Rot. Bonds3

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

6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole (PubChem CID 72900585) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole
PubChem CID72900585
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole
SMILESCc1nc2ccc(Cc3nc(-c4ccncc4)nn3C(C)(C)C)cc2[nH]1
InChIInChI=1S/C20H22N6/c1-13-22-16-6-5-14(11-17(16)23-13)12-18-24-19(15-7-9-21-10-8-15)25-26(18)20(2,3)4/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyTUPPIGZJJLTDDM-UHFFFAOYSA-N
XLogP3.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole with MolForge

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Related Compounds

4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-2-ol
CID 116928691
3-methyl-3-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]butane-1,3-diamine
CID 115134746
6-(2-bromoethyl)-2-methyl-1H-benzimidazole;ethane
CID 90818369
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclohexan-1-amine
CID 116926269
6-[(5-cyclopropyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole
CID 50949448
ethane;2-methyl-6-(pyridin-4-ylmethoxy)-1H-benzimidazole
CID 143653582
2-methyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110692469
N-methyl-4-(2-methyl-3H-benzimidazol-5-yl)butan-1-amine
CID 96671773
N-(hydrazinylmethyl)-1-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 115260836
N-methyl-N'-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethane-1,2-diamine
CID 115195888
6-[[5-cyclopentyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-1H-benzimidazole
CID 146039202

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole?
The IUPAC name of 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole (CID 72900585) is 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole.
What is the SMILES notation for 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole?
The canonical SMILES for 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole is Cc1nc2ccc(Cc3nc(-c4ccncc4)nn3C(C)(C)C)cc2[nH]1.
What is the InChIKey of 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole?
The InChIKey is TUPPIGZJJLTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-13-22-16-6-5-14(11-17(16)23-13)12-18-24-19(15-7-9-21-10-8-15)25-26(18)20(2,3)4/h5-11H,12H2,1-4H3,(H,22,23).
What are the key properties of 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole?
6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole has a molecular weight of 346.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2-methyl-1H-benzimidazole is sourced from PubChem (CID 72900585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).