2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H22N4O2S — CID 110382052

IUPAC2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(OC)cc3)N3CCCC3)c(O)n2n1
InChIInChI=1S/C18H22N4O2S/c1-3-14-19-18-22(20-14)17(23)16(25-18)15(21-10-4-5-11-21)12-6-8-13(24-2)9-7-12/h6-9,15,23H,3-5,10-11H2,1-2H3
InChIKeyNQLFWOWQSKLYLB-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.25
Rot. Bonds5

About 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110382052) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID110382052
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(OC)cc3)N3CCCC3)c(O)n2n1
InChIInChI=1S/C18H22N4O2S/c1-3-14-19-18-22(20-14)17(23)16(25-18)15(21-10-4-5-11-21)12-6-8-13(24-2)9-7-12/h6-9,15,23H,3-5,10-11H2,1-2H3
InChIKeyNQLFWOWQSKLYLB-UHFFFAOYSA-N
XLogP3.25
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-5-[(S)-(4-hydroxypiperidin-1-yl)-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294569
2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677838
2-ethyl-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16812855
2-ethyl-5-[(R)-(4-ethylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677841
5-[(R)-(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677818
methyl 1-[(S)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676321
5-[(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576014
5-[(S)-(4-ethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294573
5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576125
5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677861
5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810524
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110382052) is 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3ccc(OC)cc3)N3CCCC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is NQLFWOWQSKLYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-14-19-18-22(20-14)17(23)16(25-18)15(21-10-4-5-11-21)12-6-8-13(24-2)9-7-12/h6-9,15,23H,3-5,10-11H2,1-2H3.
What are the key properties of 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 358.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110382052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).