4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine

C21H17BrN6S — CID 12052764

IUPAC4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine
SMILESCc1nc(C)n2nc(-c3ccc(Br)cc3)nc(SCc3nc4ccccc4[nH]3)c12
InChIInChI=1S/C21H17BrN6S/c1-12-19-21(29-11-18-24-16-5-3-4-6-17(16)25-18)26-20(27-28(19)13(2)23-12)14-7-9-15(22)10-8-14/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyRXFMSQKHBSEECN-UHFFFAOYSA-N
MW465.38 g/mol
LogP5.34
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine

4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine (PubChem CID 12052764) has the molecular formula C21H17BrN6S and a molecular weight of 465.38 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine
PubChem CID12052764
Molecular FormulaC21H17BrN6S
Molecular Weight465.38 g/mol
Exact Mass464.04
IUPAC Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine
SMILESCc1nc(C)n2nc(-c3ccc(Br)cc3)nc(SCc3nc4ccccc4[nH]3)c12
InChIInChI=1S/C21H17BrN6S/c1-12-19-21(29-11-18-24-16-5-3-4-6-17(16)25-18)26-20(27-28(19)13(2)23-12)14-7-9-15(22)10-8-14/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyRXFMSQKHBSEECN-UHFFFAOYSA-N
XLogP5.34
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
CID 163329153
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-bromophenyl)acetamide
CID 8713802
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1340228
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 2041955
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
CID 45109754
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 12052763
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine (CID 12052764) is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine is Cc1nc(C)n2nc(-c3ccc(Br)cc3)nc(SCc3nc4ccccc4[nH]3)c12.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine?
The InChIKey is RXFMSQKHBSEECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6S/c1-12-19-21(29-11-18-24-16-5-3-4-6-17(16)25-18)26-20(27-28(19)13(2)23-12)14-7-9-15(22)10-8-14/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine?
4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine has a molecular weight of 465.38 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazine is sourced from PubChem (CID 12052764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).