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

C18H18N4OS3 — CID 30036894

IUPAC4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCC(C)c1nnc(SCc2csc(-c3ccsc3)n2)n1Cc1ccco1
InChIInChI=1S/C18H18N4OS3/c1-12(2)16-20-21-18(22(16)8-15-4-3-6-23-15)26-11-14-10-25-17(19-14)13-5-7-24-9-13/h3-7,9-10,12H,8,11H2,1-2H3
InChIKeyQFLIQABZCKPBTA-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.52
Rot. Bonds7

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

4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 30036894) has the molecular formula C18H18N4OS3 and a molecular weight of 402.57 g/mol. Its IUPAC name is 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID30036894
Molecular FormulaC18H18N4OS3
Molecular Weight402.57 g/mol
Exact Mass402.06
IUPAC Name4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCC(C)c1nnc(SCc2csc(-c3ccsc3)n2)n1Cc1ccco1
InChIInChI=1S/C18H18N4OS3/c1-12(2)16-20-21-18(22(16)8-15-4-3-6-23-15)26-11-14-10-25-17(19-14)13-5-7-24-9-13/h3-7,9-10,12H,8,11H2,1-2H3
InChIKeyQFLIQABZCKPBTA-UHFFFAOYSA-N
XLogP5.52
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole with MolForge

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Related Compounds

4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 17457985
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8880989
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 36750966
4-[[4-(furan-2-ylmethyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 4858096
4-[4-ethyl-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8946100
2-(4-chlorophenyl)-4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 47094106
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8751448
3-(furan-2-yl)-5-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7638270
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8747825
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-(furan-3-yl)-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 56783694
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 30764305

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole (CID 30036894) is 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole is CC(C)c1nnc(SCc2csc(-c3ccsc3)n2)n1Cc1ccco1.
What is the InChIKey of 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is QFLIQABZCKPBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS3/c1-12(2)16-20-21-18(22(16)8-15-4-3-6-23-15)26-11-14-10-25-17(19-14)13-5-7-24-9-13/h3-7,9-10,12H,8,11H2,1-2H3.
What are the key properties of 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 402.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 30036894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).