5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H23N5O2S — CID 110381832

IUPAC5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1cccc(C(c2sc3ncnn3c2O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C18H23N5O2S/c1-13-3-2-4-14(11-13)15(22-7-5-21(6-8-22)9-10-24)16-17(25)23-18(26-16)19-12-20-23/h2-4,11-12,15,24-25H,5-10H2,1H3
InChIKeyKCQQZPVXJKJGIG-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.50
Rot. Bonds5

About 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110381832) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID110381832
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1cccc(C(c2sc3ncnn3c2O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C18H23N5O2S/c1-13-3-2-4-14(11-13)15(22-7-5-21(6-8-22)9-10-24)16-17(25)23-18(26-16)19-12-20-23/h2-4,11-12,15,24-25H,5-10H2,1H3
InChIKeyKCQQZPVXJKJGIG-UHFFFAOYSA-N
XLogP1.50
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807470
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
5-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4280249
5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148912
5-[(S)-[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104822
5-[(3-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576216
2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294353
5-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359573
5-[phenyl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3543391
5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677531
2-ethyl-5-[(R)-[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294373
5-[(R)-(3-methoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149300

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110381832) is 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1cccc(C(c2sc3ncnn3c2O)N2CCN(CCO)CC2)c1.
What is the InChIKey of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KCQQZPVXJKJGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-13-3-2-4-14(11-13)15(22-7-5-21(6-8-22)9-10-24)16-17(25)23-18(26-16)19-12-20-23/h2-4,11-12,15,24-25H,5-10H2,1H3.
What are the key properties of 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 373.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110381832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).