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

C22H19N5OS2 — CID 35500310

IUPAC1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESCOc1ccc(-n2c(CSc3nnc(-c4cccs4)n3C)nc3ccccc32)cc1
InChIInChI=1S/C22H19N5OS2/c1-26-21(19-8-5-13-29-19)24-25-22(26)30-14-20-23-17-6-3-4-7-18(17)27(20)15-9-11-16(28-2)12-10-15/h3-13H,14H2,1-2H3
InChIKeyHDQMTPRRCUQFKH-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.18
Rot. Bonds6

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

1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (PubChem CID 35500310) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
PubChem CID35500310
Molecular FormulaC22H19N5OS2
Molecular Weight433.56 g/mol
Exact Mass433.10
IUPAC Name1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESCOc1ccc(-n2c(CSc3nnc(-c4cccs4)n3C)nc3ccccc32)cc1
InChIInChI=1S/C22H19N5OS2/c1-26-21(19-8-5-13-29-19)24-25-22(26)30-14-20-23-17-6-3-4-7-18(17)27(20)15-9-11-16(28-2)12-10-15/h3-13H,14H2,1-2H3
InChIKeyHDQMTPRRCUQFKH-UHFFFAOYSA-N
XLogP5.18
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 35499087
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-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500322
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500386
2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 55988803
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55589350
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35499263

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (CID 35500310) is 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is COc1ccc(-n2c(CSc3nnc(-c4cccs4)n3C)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The InChIKey is HDQMTPRRCUQFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-26-21(19-8-5-13-29-19)24-25-22(26)30-14-20-23-17-6-3-4-7-18(17)27(20)15-9-11-16(28-2)12-10-15/h3-13H,14H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole has a molecular weight of 433.56 g/mol, XLogP of 5.18, 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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is sourced from PubChem (CID 35500310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).