1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea

C18H14ClN5O2S — CID 108780807

IUPAC1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea
SMILESCOc1ccc(-c2csc3nc(NC(=O)Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-26-14-7-5-11(6-8-14)15-10-27-18-22-16(23-24(15)18)21-17(25)20-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,23,25)
InChIKeyBMOMLKOJHIFYBX-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.76
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea

1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea (PubChem CID 108780807) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea
PubChem CID108780807
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea
SMILESCOc1ccc(-c2csc3nc(NC(=O)Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-26-14-7-5-11(6-8-14)15-10-27-18-22-16(23-24(15)18)21-17(25)20-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,23,25)
InChIKeyBMOMLKOJHIFYBX-UHFFFAOYSA-N
XLogP4.76
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea (CID 108780807) is 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea is COc1ccc(-c2csc3nc(NC(=O)Nc4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea?
The InChIKey is BMOMLKOJHIFYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-26-14-7-5-11(6-8-14)15-10-27-18-22-16(23-24(15)18)21-17(25)20-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,23,25).
What are the key properties of 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea?
1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea has a molecular weight of 399.86 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]urea is sourced from PubChem (CID 108780807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).