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

C22H23N5O2S — CID 36769717

IUPAC5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)n1
InChIInChI=1S/C22H23N5O2S/c1-4-7-19-23-20(29-26-19)14-30-22-25-24-21(17-8-5-6-9-18(17)28-3)27(22)16-12-10-15(2)11-13-16/h5-6,8-13H,4,7,14H2,1-3H3
InChIKeyQATWRDZLKRJTHB-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.88
Rot. Bonds8

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

5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 36769717) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
PubChem CID36769717
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)n1
InChIInChI=1S/C22H23N5O2S/c1-4-7-19-23-20(29-26-19)14-30-22-25-24-21(17-8-5-6-9-18(17)28-3)27(22)16-12-10-15(2)11-13-16/h5-6,8-13H,4,7,14H2,1-3H3
InChIKeyQATWRDZLKRJTHB-UHFFFAOYSA-N
XLogP4.88
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55392523
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 51330273
3-(4-methoxyphenyl)-5-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 36694338
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
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42798509
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782426
3-ethyl-5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 134052353
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole (CID 36769717) is 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)n1.
What is the InChIKey of 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is QATWRDZLKRJTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-4-7-19-23-20(29-26-19)14-30-22-25-24-21(17-8-5-6-9-18(17)28-3)27(22)16-12-10-15(2)11-13-16/h5-6,8-13H,4,7,14H2,1-3H3.
What are the key properties of 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole?
5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 421.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 36769717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).