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

C15H17N5O3S — CID 17443793

IUPAC3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)n[nH]c1=O
InChIInChI=1S/C15H17N5O3S/c1-3-8-20-14(21)17-18-15(20)24-9-12-16-13(19-23-12)10-4-6-11(22-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,21)
InChIKeySZPOABLGZXOVLG-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.33
Rot. Bonds7

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

3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 17443793) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID17443793
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)n[nH]c1=O
InChIInChI=1S/C15H17N5O3S/c1-3-8-20-14(21)17-18-15(20)24-9-12-16-13(19-23-12)10-4-6-11(22-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,21)
InChIKeySZPOABLGZXOVLG-UHFFFAOYSA-N
XLogP2.33
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8580485
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
3-(4-ethoxyphenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 25348037
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8906065
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 86844192
6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065817
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2814348

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 17443793) is 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)n[nH]c1=O.
What is the InChIKey of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SZPOABLGZXOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-3-8-20-14(21)17-18-15(20)24-9-12-16-13(19-23-12)10-4-6-11(22-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,21).
What are the key properties of 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 347.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17443793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).