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

C22H20N4OS2 — CID 55987878

IUPAC4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
SMILESc1ccc(OCc2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)cc1
InChIInChI=1S/C22H20N4OS2/c1-3-7-18(8-4-1)26-21(16-11-12-16)24-22(25-26)29-15-17-14-28-20(23-17)13-27-19-9-5-2-6-10-19/h1-10,14,16H,11-13,15H2
InChIKeyPKBIFYVROBTBJE-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.47
Rot. Bonds8

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

4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole (PubChem CID 55987878) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
PubChem CID55987878
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
SMILESc1ccc(OCc2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)cc1
InChIInChI=1S/C22H20N4OS2/c1-3-7-18(8-4-1)26-21(16-11-12-16)24-22(25-26)29-15-17-14-28-20(23-17)13-27-19-9-5-2-6-10-19/h1-10,14,16H,11-13,15H2
InChIKeyPKBIFYVROBTBJE-UHFFFAOYSA-N
XLogP5.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The IUPAC name of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole (CID 55987878) is 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The canonical SMILES for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole is c1ccc(OCc2nc(CSc3nc(C4CC4)n(-c4ccccc4)n3)cs2)cc1.
What is the InChIKey of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The InChIKey is PKBIFYVROBTBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-3-7-18(8-4-1)26-21(16-11-12-16)24-22(25-26)29-15-17-14-28-20(23-17)13-27-19-9-5-2-6-10-19/h1-10,14,16H,11-13,15H2.
What are the key properties of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole has a molecular weight of 420.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole is sourced from PubChem (CID 55987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).