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

C23H24N4O3S — CID 30103459

IUPAC4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCCOc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-5-29-20-12-8-18(9-13-20)27-22(17-6-10-19(28-4)11-7-17)24-25-23(27)31-14-21-15(2)26-30-16(21)3/h6-13H,5,14H2,1-4H3
InChIKeyGFUVHPNGQVEWMS-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.24
Rot. Bonds8

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

4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 30103459) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID30103459
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCCOc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-5-29-20-12-8-18(9-13-20)27-22(17-6-10-19(28-4)11-7-17)24-25-23(27)31-14-21-15(2)26-30-16(21)3/h6-13H,5,14H2,1-4H3
InChIKeyGFUVHPNGQVEWMS-UHFFFAOYSA-N
XLogP5.24
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 40651678
4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2127312
4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112775253
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
4-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 5233248
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 134117950

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 30103459) is 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is CCOc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is GFUVHPNGQVEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-5-29-20-12-8-18(9-13-20)27-22(17-6-10-19(28-4)11-7-17)24-25-23(27)31-14-21-15(2)26-30-16(21)3/h6-13H,5,14H2,1-4H3.
What are the key properties of 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 436.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 30103459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).