5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H16F3N5O2S — CID 86917373

IUPAC5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOCCCn1cnnc1SCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H16F3N5O2S/c1-25-8-2-7-24-10-20-22-15(24)27-9-13-21-14(23-26-13)11-3-5-12(6-4-11)16(17,18)19/h3-6,10H,2,7-9H2,1H3
InChIKeyPSBVBAARGKIPFG-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.68
Rot. Bonds8

About 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 86917373) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID86917373
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOCCCn1cnnc1SCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H16F3N5O2S/c1-25-8-2-7-24-10-20-22-15(24)27-9-13-21-14(23-26-13)11-3-5-12(6-4-11)16(17,18)19/h3-6,10H,2,7-9H2,1H3
InChIKeyPSBVBAARGKIPFG-UHFFFAOYSA-N
XLogP3.68
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
3-(4-ethylphenyl)-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24579540
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32654652
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55866775
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095250
2-[[5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 32654171

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 86917373) is 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COCCCn1cnnc1SCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PSBVBAARGKIPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S/c1-25-8-2-7-24-10-20-22-15(24)27-9-13-21-14(23-26-13)11-3-5-12(6-4-11)16(17,18)19/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 399.40 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86917373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).