3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one

C14H14ClN5O4S — CID 86844192

IUPAC3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S(=O)(=O)Cc2nc(-c3ccc(Cl)cc3)no2)n[nH]c1=O
InChIInChI=1S/C14H14ClN5O4S/c1-2-7-20-13(21)17-18-14(20)25(22,23)8-11-16-12(19-24-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,17,21)
InChIKeyLXRTUYICGMVPJW-UHFFFAOYSA-N
MW383.82 g/mol
LogP1.66
Rot. Bonds6

About 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 86844192) has the molecular formula C14H14ClN5O4S and a molecular weight of 383.82 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID86844192
Molecular FormulaC14H14ClN5O4S
Molecular Weight383.82 g/mol
Exact Mass383.05
IUPAC Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S(=O)(=O)Cc2nc(-c3ccc(Cl)cc3)no2)n[nH]c1=O
InChIInChI=1S/C14H14ClN5O4S/c1-2-7-20-13(21)17-18-14(20)25(22,23)8-11-16-12(19-24-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,17,21)
InChIKeyLXRTUYICGMVPJW-UHFFFAOYSA-N
XLogP1.66
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 17443793
8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 91125701
3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8580485
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[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
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6-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077269
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 86844192) is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S(=O)(=O)Cc2nc(-c3ccc(Cl)cc3)no2)n[nH]c1=O.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is LXRTUYICGMVPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4S/c1-2-7-20-13(21)17-18-14(20)25(22,23)8-11-16-12(19-24-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,17,21).
What are the key properties of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 383.82 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 86844192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).