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

C27H24N4OS2 — CID 2392016

IUPAC4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCOc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H24N4OS2/c1-32-24-14-12-21(13-15-24)25-29-30-27(31(25)17-16-20-8-4-2-5-9-20)34-19-23-18-33-26(28-23)22-10-6-3-7-11-22/h2-15,18H,16-17,19H2,1H3
InChIKeyLNAOTVYHZVMJIN-UHFFFAOYSA-N
MW484.65 g/mol
LogP6.61
Rot. Bonds9

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

4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 2392016) has the molecular formula C27H24N4OS2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID2392016
Molecular FormulaC27H24N4OS2
Molecular Weight484.65 g/mol
Exact Mass484.14
IUPAC Name4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCOc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H24N4OS2/c1-32-24-14-12-21(13-15-24)25-29-30-27(31(25)17-16-20-8-4-2-5-9-20)34-19-23-18-33-26(28-23)22-10-6-3-7-11-22/h2-15,18H,16-17,19H2,1H3
InChIKeyLNAOTVYHZVMJIN-UHFFFAOYSA-N
XLogP6.61
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 2392016) is 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is COc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is LNAOTVYHZVMJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS2/c1-32-24-14-12-21(13-15-24)25-29-30-27(31(25)17-16-20-8-4-2-5-9-20)34-19-23-18-33-26(28-23)22-10-6-3-7-11-22/h2-15,18H,16-17,19H2,1H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 484.65 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 2392016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).