4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole

C20H16Cl2N4O2S2 — CID 16600121

IUPAC4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2csc(COc3ccc(Cl)cc3)n2)n[nH]1
InChIInChI=1S/C20H16Cl2N4O2S2/c1-27-17-7-4-13(22)8-16(17)19-24-20(26-25-19)30-11-14-10-29-18(23-14)9-28-15-5-2-12(21)3-6-15/h2-8,10H,9,11H2,1H3,(H,24,25,26)
InChIKeyYQDBSANMTFILGK-UHFFFAOYSA-N
MW479.41 g/mol
LogP6.11
Rot. Bonds8

About 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole (PubChem CID 16600121) has the molecular formula C20H16Cl2N4O2S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole
PubChem CID16600121
Molecular FormulaC20H16Cl2N4O2S2
Molecular Weight479.41 g/mol
Exact Mass478.01
IUPAC Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2csc(COc3ccc(Cl)cc3)n2)n[nH]1
InChIInChI=1S/C20H16Cl2N4O2S2/c1-27-17-7-4-13(22)8-16(17)19-24-20(26-25-19)30-11-14-10-29-18(23-14)9-28-15-5-2-12(21)3-6-15/h2-8,10H,9,11H2,1H3,(H,24,25,26)
InChIKeyYQDBSANMTFILGK-UHFFFAOYSA-N
XLogP6.11
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole (CID 16600121) is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole is COc1ccc(Cl)cc1-c1nc(SCc2csc(COc3ccc(Cl)cc3)n2)n[nH]1.
What is the InChIKey of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole?
The InChIKey is YQDBSANMTFILGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S2/c1-27-17-7-4-13(22)8-16(17)19-24-20(26-25-19)30-11-14-10-29-18(23-14)9-28-15-5-2-12(21)3-6-15/h2-8,10H,9,11H2,1H3,(H,24,25,26).
What are the key properties of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole?
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole has a molecular weight of 479.41 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 16600121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).