6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole

C19H18FN5O — CID 70875554

IUPAC6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole
SMILESCOc1c(-c2n[nH]c(Cc3ccc(F)cc3)n2)cc(C)c2nc(C)[nH]c12
InChIInChI=1S/C19H18FN5O/c1-10-8-14(18(26-3)17-16(10)21-11(2)22-17)19-23-15(24-25-19)9-12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyIUYXSOGXKYHGPC-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.70
Rot. Bonds4

About 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole

6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole (PubChem CID 70875554) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole
PubChem CID70875554
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole
SMILESCOc1c(-c2n[nH]c(Cc3ccc(F)cc3)n2)cc(C)c2nc(C)[nH]c12
InChIInChI=1S/C19H18FN5O/c1-10-8-14(18(26-3)17-16(10)21-11(2)22-17)19-23-15(24-25-19)9-12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyIUYXSOGXKYHGPC-UHFFFAOYSA-N
XLogP3.70
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole?
The IUPAC name of 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole (CID 70875554) is 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole.
What is the SMILES notation for 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole?
The canonical SMILES for 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole is COc1c(-c2n[nH]c(Cc3ccc(F)cc3)n2)cc(C)c2nc(C)[nH]c12.
What is the InChIKey of 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole?
The InChIKey is IUYXSOGXKYHGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-10-8-14(18(26-3)17-16(10)21-11(2)22-17)19-23-15(24-25-19)9-12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,22)(H,23,24,25).
What are the key properties of 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole?
6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole has a molecular weight of 351.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-7-methoxy-2,4-dimethyl-1H-benzimidazole is sourced from PubChem (CID 70875554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).