1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid

C27H24FN5O4S — CID 2123746

IUPAC1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C27H24FN5O4S/c1-3-32-23-13-8-17(26(34)35)14-21(23)29-25(32)16-38-27-31-30-24(33(27)22-7-5-4-6-20(22)28)15-37-19-11-9-18(36-2)10-12-19/h4-14H,3,15-16H2,1-2H3,(H,34,35)
InChIKeyKGMUDGNZBNAKIZ-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.35
Rot. Bonds10

About 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid (PubChem CID 2123746) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
PubChem CID2123746
Molecular FormulaC27H24FN5O4S
Molecular Weight533.59 g/mol
Exact Mass533.15
IUPAC Name1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C27H24FN5O4S/c1-3-32-23-13-8-17(26(34)35)14-21(23)29-25(32)16-38-27-31-30-24(33(27)22-7-5-4-6-20(22)28)15-37-19-11-9-18(36-2)10-12-19/h4-14H,3,15-16H2,1-2H3,(H,34,35)
InChIKeyKGMUDGNZBNAKIZ-UHFFFAOYSA-N
XLogP5.35
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid (CID 2123746) is 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid is CCn1c(CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2F)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
The InChIKey is KGMUDGNZBNAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-3-32-23-13-8-17(26(34)35)14-21(23)29-25(32)16-38-27-31-30-24(33(27)22-7-5-4-6-20(22)28)15-37-19-11-9-18(36-2)10-12-19/h4-14H,3,15-16H2,1-2H3,(H,34,35).
What are the key properties of 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid has a molecular weight of 533.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2123746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).