5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H19N4OS+ — CID 2148857

IUPAC5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2ccccc2)[NH+]2CCCCC2)sc2ncnn12
InChIInChI=1S/C16H18N4OS/c21-15-14(22-16-17-11-18-20(15)16)13(12-7-3-1-4-8-12)19-9-5-2-6-10-19/h1,3-4,7-8,11,13,21H,2,5-6,9-10H2/p+1
InChIKeyLZHOGGNPJVKSLR-UHFFFAOYSA-O
MW315.42 g/mol
LogP1.65
Rot. Bonds3

About 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2148857) has the molecular formula C16H19N4OS+ and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2148857
Molecular FormulaC16H19N4OS+
Molecular Weight315.42 g/mol
Exact Mass315.13
IUPAC Name5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2ccccc2)[NH+]2CCCCC2)sc2ncnn12
InChIInChI=1S/C16H18N4OS/c21-15-14(22-16-17-11-18-20(15)16)13(12-7-3-1-4-8-12)19-9-5-2-6-10-19/h1,3-4,7-8,11,13,21H,2,5-6,9-10H2/p+1
InChIKeyLZHOGGNPJVKSLR-UHFFFAOYSA-O
XLogP1.65
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172840
2-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
5-[phenyl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3543391
5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149163
2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149123
5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148989
2-(furan-2-yl)-5-[(S)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286495
methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 2148941
5-[(R)-(4-hydroxypiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148864
2-ethyl-5-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294185
5-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149037

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2148857) is 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c(C(c2ccccc2)[NH+]2CCCCC2)sc2ncnn12.
What is the InChIKey of 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is LZHOGGNPJVKSLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4OS/c21-15-14(22-16-17-11-18-20(15)16)13(12-7-3-1-4-8-12)19-9-5-2-6-10-19/h1,3-4,7-8,11,13,21H,2,5-6,9-10H2/p+1.
What are the key properties of 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 315.42 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2148857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).