2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole

C25H20N4O2S — CID 17483591

IUPAC2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
SMILESCOc1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2-c2ccccc2)c1
InChIInChI=1S/C25H20N4O2S/c1-30-21-14-8-11-19(15-21)24-27-28-25(29(24)20-12-6-3-7-13-20)32-17-23-26-16-22(31-23)18-9-4-2-5-10-18/h2-16H,17H2,1H3
InChIKeyOYCMKQATKFGGGS-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.89
Rot. Bonds7

About 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (PubChem CID 17483591) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
PubChem CID17483591
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
SMILESCOc1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2-c2ccccc2)c1
InChIInChI=1S/C25H20N4O2S/c1-30-21-14-8-11-19(15-21)24-27-28-25(29(24)20-12-6-3-7-13-20)32-17-23-26-16-22(31-23)18-9-4-2-5-10-18/h2-16H,17H2,1H3
InChIKeyOYCMKQATKFGGGS-UHFFFAOYSA-N
XLogP5.89
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30443346
4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506825
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 4821189
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 7207705
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 60585662
methyl 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582481
3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 71855085
3-(3-methoxyphenyl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 4832987
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 2446399
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (CID 17483591) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is COc1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The InChIKey is OYCMKQATKFGGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-30-21-14-8-11-19(15-21)24-27-28-25(29(24)20-12-6-3-7-13-20)32-17-23-26-16-22(31-23)18-9-4-2-5-10-18/h2-16H,17H2,1H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole has a molecular weight of 440.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 17483591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).