propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C29H29N5O2 — CID 58209419

IUPACpropan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCc1nc2cccc(C(=O)OC(C)C)c2n1Cc1ccc(-c2ccccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C29H29N5O2/c1-4-8-27-31-25-12-7-11-24(29(35)36-19(2)3)28(25)34(27)18-20-13-15-21(16-14-20)22-9-5-6-10-23(22)26-17-30-33-32-26/h5-7,9-17,19H,4,8,18H2,1-3H3,(H,30,32,33)
InChIKeyZUBYJYUAXLXXPB-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.05
Rot. Bonds8

About propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 58209419) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID58209419
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Namepropan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCc1nc2cccc(C(=O)OC(C)C)c2n1Cc1ccc(-c2ccccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C29H29N5O2/c1-4-8-27-31-25-12-7-11-24(29(35)36-19(2)3)28(25)34(27)18-20-13-15-21(16-14-20)22-9-5-6-10-23(22)26-17-30-33-32-26/h5-7,9-17,19H,4,8,18H2,1-3H3,(H,30,32,33)
InChIKeyZUBYJYUAXLXXPB-UHFFFAOYSA-N
XLogP6.05
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19889601
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methane;propan-2-yl 4-[[2-butyl-5-[(E)-3-oxo-3-propan-2-yloxy-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate;propan-2-yl 2-butyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;propan-2-yl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;propan-2-yl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 160803243
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729
pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962932
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 58209419) is propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCc1nc2cccc(C(=O)OC(C)C)c2n1Cc1ccc(-c2ccccc2-c2cn[nH]n2)cc1.
What is the InChIKey of propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is ZUBYJYUAXLXXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-4-8-27-31-25-12-7-11-24(29(35)36-19(2)3)28(25)34(27)18-20-13-15-21(16-14-20)22-9-5-6-10-23(22)26-17-30-33-32-26/h5-7,9-17,19H,4,8,18H2,1-3H3,(H,30,32,33).
What are the key properties of propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 58209419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).