2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine

C24H21FN6O — CID 66679084

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1ncnc1C
InChIInChI=1S/C24H21FN6O/c1-15-26-14-27-31(15)20-12-11-18(13-22(20)32-3)28-19-5-4-6-21-23(19)29-24(30(21)2)16-7-9-17(25)10-8-16/h4-14,28H,1-3H3
InChIKeySNAXEGCXKYIQKD-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.02
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (PubChem CID 66679084) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
PubChem CID66679084
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1ncnc1C
InChIInChI=1S/C24H21FN6O/c1-15-26-14-27-31(15)20-12-11-18(13-22(20)32-3)28-19-5-4-6-21-23(19)29-24(30(21)2)16-7-9-17(25)10-8-16/h4-14,28H,1-3H3
InChIKeySNAXEGCXKYIQKD-UHFFFAOYSA-N
XLogP5.02
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (CID 66679084) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1ncnc1C.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The InChIKey is SNAXEGCXKYIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-15-26-14-27-31(15)20-12-11-18(13-22(20)32-3)28-19-5-4-6-21-23(19)29-24(30(21)2)16-7-9-17(25)10-8-16/h4-14,28H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine has a molecular weight of 428.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 66679084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).