2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

C19H17ClN4OS3 — CID 24592919

IUPAC2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C19H17ClN4OS3/c1-2-24-18(16-4-3-9-26-16)22-23-19(24)28-12-14-11-27-17(21-14)10-25-15-7-5-13(20)6-8-15/h3-9,11H,2,10,12H2,1H3
InChIKeyUOHBXGNUSGXPHW-UHFFFAOYSA-N
MW449.03 g/mol
LogP6.01
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 24592919) has the molecular formula C19H17ClN4OS3 and a molecular weight of 449.03 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID24592919
Molecular FormulaC19H17ClN4OS3
Molecular Weight449.03 g/mol
Exact Mass448.03
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C19H17ClN4OS3/c1-2-24-18(16-4-3-9-26-16)22-23-19(24)28-12-14-11-27-17(21-14)10-25-15-7-5-13(20)6-8-15/h3-9,11H,2,10,12H2,1H3
InChIKeyUOHBXGNUSGXPHW-UHFFFAOYSA-N
XLogP6.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.03
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

2-[(4-methylphenoxy)methyl]-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55491277
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
2-[(4-chlorophenyl)methyl]-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 39536637
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24596588
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7181909
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
(2-methyl-1,3-thiazol-4-yl)methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 75401664
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
4-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 21164754
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 16592519

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 24592919) is 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is UOHBXGNUSGXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS3/c1-2-24-18(16-4-3-9-26-16)22-23-19(24)28-12-14-11-27-17(21-14)10-25-15-7-5-13(20)6-8-15/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 449.03 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 24592919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).