1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole

C27H22Br2N8S — CID 102336542

IUPAC1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole
SMILESBrc1ccc(Cn2cc(CSc3nc4ccccc4n3Cc3cn(Cc4ccc(Br)cc4)nn3)nn2)cc1
InChIInChI=1S/C27H22Br2N8S/c28-21-9-5-19(6-10-21)13-35-15-23(31-33-35)17-37-26-4-2-1-3-25(26)30-27(37)38-18-24-16-36(34-32-24)14-20-7-11-22(29)12-8-20/h1-12,15-16H,13-14,17-18H2
InChIKeySFMVCKDNYYZIJX-UHFFFAOYSA-N
MW650.40 g/mol
LogP6.18
Rot. Bonds9

About 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole

1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole (PubChem CID 102336542) has the molecular formula C27H22Br2N8S and a molecular weight of 650.40 g/mol. Its IUPAC name is 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole
PubChem CID102336542
Molecular FormulaC27H22Br2N8S
Molecular Weight650.40 g/mol
Exact Mass648.01
IUPAC Name1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole
SMILESBrc1ccc(Cn2cc(CSc3nc4ccccc4n3Cc3cn(Cc4ccc(Br)cc4)nn3)nn2)cc1
InChIInChI=1S/C27H22Br2N8S/c28-21-9-5-19(6-10-21)13-35-15-23(31-33-35)17-37-26-4-2-1-3-25(26)30-27(37)38-18-24-16-36(34-32-24)14-20-7-11-22(29)12-8-20/h1-12,15-16H,13-14,17-18H2
InChIKeySFMVCKDNYYZIJX-UHFFFAOYSA-N
XLogP6.18
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155811081
4-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 177378840
1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole
CID 71289252
7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155537893
3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 166600575
(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
CID 177378852
1-benzyl-2-prop-2-enylsulfanylbenzimidazole
CID 46731894
2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetamide
CID 40688936
6-[(2-benzylsulfanylbenzimidazol-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 25330697

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole?
The IUPAC name of 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole (CID 102336542) is 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole?
The canonical SMILES for 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole is Brc1ccc(Cn2cc(CSc3nc4ccccc4n3Cc3cn(Cc4ccc(Br)cc4)nn3)nn2)cc1.
What is the InChIKey of 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole?
The InChIKey is SFMVCKDNYYZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2N8S/c28-21-9-5-19(6-10-21)13-35-15-23(31-33-35)17-37-26-4-2-1-3-25(26)30-27(37)38-18-24-16-36(34-32-24)14-20-7-11-22(29)12-8-20/h1-12,15-16H,13-14,17-18H2.
What are the key properties of 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole?
1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole has a molecular weight of 650.40 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylsulfanyl]benzimidazole is sourced from PubChem (CID 102336542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).