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

C21H20N4OS3 — CID 55988018

IUPAC4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
SMILESc1ccc(OCc2nc(CSc3nnc(Cc4cccs4)n3C3CC3)cs2)cc1
InChIInChI=1S/C21H20N4OS3/c1-2-5-17(6-3-1)26-12-20-22-15(13-28-20)14-29-21-24-23-19(25(21)16-8-9-16)11-18-7-4-10-27-18/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyLUEXMNMQAJCLKQ-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.59
Rot. Bonds9

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

4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole (PubChem CID 55988018) has the molecular formula C21H20N4OS3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
PubChem CID55988018
Molecular FormulaC21H20N4OS3
Molecular Weight440.62 g/mol
Exact Mass440.08
IUPAC Name4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
SMILESc1ccc(OCc2nc(CSc3nnc(Cc4cccs4)n3C3CC3)cs2)cc1
InChIInChI=1S/C21H20N4OS3/c1-2-5-17(6-3-1)26-12-20-22-15(13-28-20)14-29-21-24-23-19(25(21)16-8-9-16)11-18-7-4-10-27-18/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyLUEXMNMQAJCLKQ-UHFFFAOYSA-N
XLogP5.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7662578
2-benzyl-4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38874373
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 38867314
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 37159372
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 78815156
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8962117
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 26972393
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625041
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 78894735
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 52566767

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The IUPAC name of 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole (CID 55988018) is 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The canonical SMILES for 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole is c1ccc(OCc2nc(CSc3nnc(Cc4cccs4)n3C3CC3)cs2)cc1.
What is the InChIKey of 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The InChIKey is LUEXMNMQAJCLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS3/c1-2-5-17(6-3-1)26-12-20-22-15(13-28-20)14-29-21-24-23-19(25(21)16-8-9-16)11-18-7-4-10-27-18/h1-7,10,13,16H,8-9,11-12,14H2.
What are the key properties of 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole has a molecular weight of 440.62 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole is sourced from PubChem (CID 55988018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).