2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C23H21N5O2S — CID 664890

IUPAC2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-8-10-17(11-9-16)30-14-22-26-27-23(28(22)13-18-5-4-12-29-18)31-15-21-24-19-6-2-3-7-20(19)25-21/h2-12H,13-15H2,1H3,(H,24,25)
InChIKeyYUQLAZKXJUHBQP-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.98
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 664890) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID664890
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-8-10-17(11-9-16)30-14-22-26-27-23(28(22)13-18-5-4-12-29-18)31-15-21-24-19-6-2-3-7-20(19)25-21/h2-12H,13-15H2,1H3,(H,24,25)
InChIKeyYUQLAZKXJUHBQP-UHFFFAOYSA-N
XLogP4.98
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole with MolForge

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Related Compounds

N-(9-Ethyl-9H-carbazol-3-YL)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1890961
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 5344473
2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
2-({[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 662253
2-[2-(furan-2-yl)-3H-benzimidazol-5-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525772
2-{5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 645937
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-o-tolyl-acetamide
CID 649611
1-(4-Allyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-carbazol-9-yl-propan-2-ol
CID 654999
2-({[4-(furan-2-ylmethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 663255
2-({[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 663286
2-({[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 664941
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 666902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 664890) is 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is YUQLAZKXJUHBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-16-8-10-17(11-9-16)30-14-22-26-27-23(28(22)13-18-5-4-12-29-18)31-15-21-24-19-6-2-3-7-20(19)25-21/h2-12H,13-15H2,1H3,(H,24,25).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 431.52 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 664890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).