1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C18H13ClN6O2S — CID 2403348

IUPAC1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H13ClN6O2S/c1-11-2-8-14(9-3-11)25-18(22-23-24-25)28-10-15(26)17-21-20-16(27-17)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3
InChIKeyGNILPEGRZLABIC-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.65
Rot. Bonds6

About 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2403348) has the molecular formula C18H13ClN6O2S and a molecular weight of 412.86 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2403348
Molecular FormulaC18H13ClN6O2S
Molecular Weight412.86 g/mol
Exact Mass412.05
IUPAC Name1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H13ClN6O2S/c1-11-2-8-14(9-3-11)25-18(22-23-24-25)28-10-15(26)17-21-20-16(27-17)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3
InChIKeyGNILPEGRZLABIC-UHFFFAOYSA-N
XLogP3.65
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
2-(4-bromophenyl)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16535773
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31118650
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106
N-(3,5-dichlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616039
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 27025364
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 17445673

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2403348) is 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is GNILPEGRZLABIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2S/c1-11-2-8-14(9-3-11)25-18(22-23-24-25)28-10-15(26)17-21-20-16(27-17)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 412.86 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2403348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).