2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C22H21ClN4OS2 — CID 19632132

IUPAC2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCc1ccc(OCc2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1
InChIInChI=1S/C22H21ClN4OS2/c1-3-15-8-10-17(11-9-15)28-12-20-25-26-22(27(20)2)30-14-16-13-29-21(24-16)18-6-4-5-7-19(18)23/h4-11,13H,3,12,14H2,1-2H3
InChIKeyPKPCNSOWXDPCPS-UHFFFAOYSA-N
MW457.02 g/mol
LogP6.03
Rot. Bonds8

About 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19632132) has the molecular formula C22H21ClN4OS2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19632132
Molecular FormulaC22H21ClN4OS2
Molecular Weight457.02 g/mol
Exact Mass456.08
IUPAC Name2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCc1ccc(OCc2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1
InChIInChI=1S/C22H21ClN4OS2/c1-3-15-8-10-17(11-9-15)28-12-20-25-26-22(27(20)2)30-14-16-13-29-21(24-16)18-6-4-5-7-19(18)23/h4-11,13H,3,12,14H2,1-2H3
InChIKeyPKPCNSOWXDPCPS-UHFFFAOYSA-N
XLogP6.03
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19632665
2-(2-chlorophenyl)-4-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21166930
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
4-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 21164754
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19633892
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19634005
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
4-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17382821
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
4-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 21164311
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060
4-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19638936

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19632132) is 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCc1ccc(OCc2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is PKPCNSOWXDPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS2/c1-3-15-8-10-17(11-9-15)28-12-20-25-26-22(27(20)2)30-14-16-13-29-21(24-16)18-6-4-5-7-19(18)23/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 457.02 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19632132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).