3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C20H20N6O2S — CID 4240330

IUPAC3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3ccccc3OC)no2)nnc1-c1ccncc1
InChIInChI=1S/C20H20N6O2S/c1-3-12-26-19(14-8-10-21-11-9-14)23-24-20(26)29-13-17-22-18(25-28-17)15-6-4-5-7-16(15)27-2/h4-11H,3,12-13H2,1-2H3
InChIKeyIGPHHJWHWDSOLD-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.10
Rot. Bonds8

About 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 4240330) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID4240330
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3ccccc3OC)no2)nnc1-c1ccncc1
InChIInChI=1S/C20H20N6O2S/c1-3-12-26-19(14-8-10-21-11-9-14)23-24-20(26)29-13-17-22-18(25-28-17)15-6-4-5-7-16(15)27-2/h4-11H,3,12-13H2,1-2H3
InChIKeyIGPHHJWHWDSOLD-UHFFFAOYSA-N
XLogP4.10
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,4-dimethoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55363541
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568
3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43031687
5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 43023283
5-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 27382609
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16591064
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole
CID 167918814
3-(2-methoxyphenyl)-5-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 41298253
5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 33354404
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 4240330) is 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCn1c(SCc2nc(-c3ccccc3OC)no2)nnc1-c1ccncc1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is IGPHHJWHWDSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-3-12-26-19(14-8-10-21-11-9-14)23-24-20(26)29-13-17-22-18(25-28-17)15-6-4-5-7-16(15)27-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 408.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 4240330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).