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

C18H23N5OS — CID 4549137

IUPAC5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCN1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C18H23N5OS/c1-3-21-9-11-22(12-10-21)15(14-7-5-4-6-8-14)16-17(24)23-18(25-16)19-13(2)20-23/h4-8,15,24H,3,9-12H2,1-2H3
InChIKeyNDIDXLQYNPLUHV-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.53
Rot. Bonds4

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

5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4549137) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4549137
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCN1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C18H23N5OS/c1-3-21-9-11-22(12-10-21)15(14-7-5-4-6-8-14)16-17(24)23-18(25-16)19-13(2)20-23/h4-8,15,24H,3,9-12H2,1-2H3
InChIKeyNDIDXLQYNPLUHV-UHFFFAOYSA-N
XLogP2.53
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4549137) is 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCN1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is NDIDXLQYNPLUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-3-21-9-11-22(12-10-21)15(14-7-5-4-6-8-14)16-17(24)23-18(25-16)19-13(2)20-23/h4-8,15,24H,3,9-12H2,1-2H3.
What are the key properties of 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 357.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4549137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).