4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

C21H20N4O2S2 — CID 19724137

IUPAC4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CC3CCCO3)cs2)cc1
InChIInChI=1S/C21H20N4O2S2/c1-2-6-15(7-3-1)20-22-16(13-28-20)14-29-21-24-23-19(18-9-5-11-27-18)25(21)12-17-8-4-10-26-17/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2
InChIKeyBSXWTJZPGUPVQK-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.13
Rot. Bonds7

About 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19724137) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID19724137
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CC3CCCO3)cs2)cc1
InChIInChI=1S/C21H20N4O2S2/c1-2-6-15(7-3-1)20-22-16(13-28-20)14-29-21-24-23-19(18-9-5-11-27-18)25(21)12-17-8-4-10-26-17/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2
InChIKeyBSXWTJZPGUPVQK-UHFFFAOYSA-N
XLogP5.13
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19724138
2-(furan-2-yl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55529697
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724308
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724032
3-(furan-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724027
2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19726019
3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 17378054
4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19718370
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 17438905
2-(4-methylphenyl)-4-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19716984
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19718369

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19724137) is 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is c1ccc(-c2nc(CSc3nnc(-c4ccco4)n3CC3CCCO3)cs2)cc1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is BSXWTJZPGUPVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-2-6-15(7-3-1)20-22-16(13-28-20)14-29-21-24-23-19(18-9-5-11-27-18)25(21)12-17-8-4-10-26-17/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2.
What are the key properties of 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 424.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).