2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C25H29N5O4S — CID 3636712

IUPAC2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H29N5O4S/c1-16-26-25-30(27-16)24(31)23(35-25)21(17-14-19(32-2)22(34-4)20(15-17)33-3)29-12-10-28(11-13-29)18-8-6-5-7-9-18/h5-9,14-15,21,31H,10-13H2,1-4H3
InChIKeyIFKHJYZMEFGHLK-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.74
Rot. Bonds7

About 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3636712) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID3636712
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H29N5O4S/c1-16-26-25-30(27-16)24(31)23(35-25)21(17-14-19(32-2)22(34-4)20(15-17)33-3)29-12-10-28(11-13-29)18-8-6-5-7-9-18/h5-9,14-15,21,31H,10-13H2,1-4H3
InChIKeyIFKHJYZMEFGHLK-UHFFFAOYSA-N
XLogP3.74
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3636712) is 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is IFKHJYZMEFGHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-16-26-25-30(27-16)24(31)23(35-25)21(17-14-19(32-2)22(34-4)20(15-17)33-3)29-12-10-28(11-13-29)18-8-6-5-7-9-18/h5-9,14-15,21,31H,10-13H2,1-4H3.
What are the key properties of 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 495.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3636712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).