(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C31H26BrN5O2S — CID 6534953

IUPAC(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C31H26BrN5O2S/c1-20(2)16-17-39-26-14-10-21(11-15-26)28-23(19-36(34-28)25-6-4-3-5-7-25)18-27-30(38)37-31(40-27)33-29(35-37)22-8-12-24(32)13-9-22/h3-15,18-20H,16-17H2,1-2H3/b27-18-
InChIKeyKLSBJXVHEDUFIN-IMRQLAEWSA-N
MW612.55 g/mol
LogP6.41
Rot. Bonds8

About (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6534953) has the molecular formula C31H26BrN5O2S and a molecular weight of 612.55 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6534953
Molecular FormulaC31H26BrN5O2S
Molecular Weight612.55 g/mol
Exact Mass611.10
IUPAC Name(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C31H26BrN5O2S/c1-20(2)16-17-39-26-14-10-21(11-15-26)28-23(19-36(34-28)25-6-4-3-5-7-25)18-27-30(38)37-31(40-27)33-29(35-37)22-8-12-24(32)13-9-22/h3-15,18-20H,16-17H2,1-2H3/b27-18-
InChIKeyKLSBJXVHEDUFIN-IMRQLAEWSA-N
XLogP6.41
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3751409
(5Z)-2-(4-butoxyphenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6384622
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269188
(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6534093
(5Z)-2-(4-bromophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804815
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5200624
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502250
2-(4-methylphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3707254
2-(4-methoxyphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3451453
2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4509310
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269291
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269162

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6534953) is (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1.
What is the InChIKey of (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is KLSBJXVHEDUFIN-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H26BrN5O2S/c1-20(2)16-17-39-26-14-10-21(11-15-26)28-23(19-36(34-28)25-6-4-3-5-7-25)18-27-30(38)37-31(40-27)33-29(35-37)22-8-12-24(32)13-9-22/h3-15,18-20H,16-17H2,1-2H3/b27-18-.
What are the key properties of (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 612.55 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6534953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).