3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C17H13BrN4OS — CID 40673791

IUPAC3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc21
InChIInChI=1S/C17H13BrN4OS/c1-22-14-8-3-2-7-13(14)19-17(22)24-10-15-20-16(21-23-15)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyQNQQNZIMLIFWKM-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.68
Rot. Bonds4

About 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 40673791) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID40673791
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc21
InChIInChI=1S/C17H13BrN4OS/c1-22-14-8-3-2-7-13(14)19-17(22)24-10-15-20-16(21-23-15)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyQNQQNZIMLIFWKM-UHFFFAOYSA-N
XLogP4.68
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810614
4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
CID 38141198
5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 47146324
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562
2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide
CID 21203591
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 36750946
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 40673791) is 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc21.
What is the InChIKey of 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is QNQQNZIMLIFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c1-22-14-8-3-2-7-13(14)19-17(22)24-10-15-20-16(21-23-15)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3.
What are the key properties of 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 401.29 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 40673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).