3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C16H10ClN5O2S — CID 4814680

IUPAC3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H10ClN5O2S/c17-11-7-5-10(6-8-11)14-19-20-16(24-14)25-9-22-15(23)12-3-1-2-4-13(12)18-21-22/h1-8H,9H2
InChIKeyAUZZEPVKXSGMFP-UHFFFAOYSA-N
MW371.81 g/mol
LogP3.24
Rot. Bonds4

About 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4814680) has the molecular formula C16H10ClN5O2S and a molecular weight of 371.81 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID4814680
Molecular FormulaC16H10ClN5O2S
Molecular Weight371.81 g/mol
Exact Mass371.02
IUPAC Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H10ClN5O2S/c17-11-7-5-10(6-8-11)14-19-20-16(24-14)25-9-22-15(23)12-3-1-2-4-13(12)18-21-22/h1-8H,9H2
InChIKeyAUZZEPVKXSGMFP-UHFFFAOYSA-N
XLogP3.24
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4850740
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one
CID 17446636
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
3-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2124685
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137309623
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7957867
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 4814680) is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is AUZZEPVKXSGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O2S/c17-11-7-5-10(6-8-11)14-19-20-16(24-14)25-9-22-15(23)12-3-1-2-4-13(12)18-21-22/h1-8H,9H2.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 371.81 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4814680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).