1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole

C23H21N5O2S — CID 35499087

IUPAC1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCOc1ccc(-n2c(CSc3nnc(-c4ccoc4C)n3C)nc3ccccc32)cc1
InChIInChI=1S/C23H21N5O2S/c1-15-18(12-13-30-15)22-25-26-23(27(22)2)31-14-21-24-19-6-4-5-7-20(19)28(21)16-8-10-17(29-3)11-9-16/h4-13H,14H2,1-3H3
InChIKeyVFUNWXZHYKRWOG-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.02
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole

1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (PubChem CID 35499087) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
PubChem CID35499087
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCOc1ccc(-n2c(CSc3nnc(-c4ccoc4C)n3C)nc3ccccc32)cc1
InChIInChI=1S/C23H21N5O2S/c1-15-18(12-13-30-15)22-25-26-23(27(22)2)31-14-21-24-19-6-4-5-7-20(19)28(21)16-8-10-17(29-3)11-9-16/h4-13H,14H2,1-3H3
InChIKeyVFUNWXZHYKRWOG-UHFFFAOYSA-N
XLogP5.02
TPSA70.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 35500310
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500322
3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 35498840
1-(4-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 166203906
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500386
N-(4-methoxyphenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 7894579
2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 46548803
1-(difluoromethyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 24629610
2-ethyl-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130609
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19726048
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55589350

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (CID 35499087) is 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is COc1ccc(-n2c(CSc3nnc(-c4ccoc4C)n3C)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The InChIKey is VFUNWXZHYKRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15-18(12-13-30-15)22-25-26-23(27(22)2)31-14-21-24-19-6-4-5-7-20(19)28(21)16-8-10-17(29-3)11-9-16/h4-13H,14H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole has a molecular weight of 431.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is sourced from PubChem (CID 35499087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).