2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol

C12H13N5OS — CID 167809428

IUPAC2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol
SMILESCc1nc2ccc(-n3cc(C(N)CO)nn3)cc2s1
InChIInChI=1S/C12H13N5OS/c1-7-14-10-3-2-8(4-12(10)19-7)17-5-11(15-16-17)9(13)6-18/h2-5,9,18H,6,13H2,1H3
InChIKeyMGAFLZDGYFPZPG-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.18
Rot. Bonds3

About 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol

2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol (PubChem CID 167809428) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol
PubChem CID167809428
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol
SMILESCc1nc2ccc(-n3cc(C(N)CO)nn3)cc2s1
InChIInChI=1S/C12H13N5OS/c1-7-14-10-3-2-8(4-12(10)19-7)17-5-11(15-16-17)9(13)6-18/h2-5,9,18H,6,13H2,1H3
InChIKeyMGAFLZDGYFPZPG-UHFFFAOYSA-N
XLogP1.18
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-Fluoro-1,3-benzothiazol-2-yl)triazol-1-yl]ethanamine
CID 65948542
2-[4-(6-Fluoro-1,3-benzothiazol-2-yl)triazol-1-yl]ethanamine
CID 79147707
2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine
CID 122158134
1H-1,2,3-Triazole-4-propanol, 1-[1-(2-benzothiazolylmethyl)-4-piperidinyl]-
CID 31223512
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(triazol-1-yl)acetamide
CID 89658228
6-(Triazol-1-yl)-1,3-benzothiazole
CID 121247896
2-Methyl-6-(triazol-1-yl)-1,3-benzothiazole
CID 130377065
2-[[6-(4-ethyltriazol-1-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(oxolan-3-yl)acetamide
CID 177333335
2-[1-[[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 29153417
2-[1-[[(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 29153419
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729065
2-(1-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol
CID 45198481

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol?
The IUPAC name of 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol (CID 167809428) is 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol.
What is the SMILES notation for 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol?
The canonical SMILES for 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol is Cc1nc2ccc(-n3cc(C(N)CO)nn3)cc2s1.
What is the InChIKey of 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol?
The InChIKey is MGAFLZDGYFPZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-14-10-3-2-8(4-12(10)19-7)17-5-11(15-16-17)9(13)6-18/h2-5,9,18H,6,13H2,1H3.
What are the key properties of 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol?
2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol has a molecular weight of 275.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethanol is sourced from PubChem (CID 167809428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).