[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol

C12H13N5OS — CID 126837782

IUPAC[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
SMILESCc1cccc2nc(NCc3nc(CO)n[nH]3)sc12
InChIInChI=1S/C12H13N5OS/c1-7-3-2-4-8-11(7)19-12(14-8)13-5-9-15-10(6-18)17-16-9/h2-4,18H,5-6H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyPWSSWXDIVWDIJH-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.83
Rot. Bonds4

About [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol

[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol (PubChem CID 126837782) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
PubChem CID126837782
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
SMILESCc1cccc2nc(NCc3nc(CO)n[nH]3)sc12
InChIInChI=1S/C12H13N5OS/c1-7-3-2-4-8-11(7)19-12(14-8)13-5-9-15-10(6-18)17-16-9/h2-4,18H,5-6H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyPWSSWXDIVWDIJH-UHFFFAOYSA-N
XLogP1.83
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol with MolForge

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Related Compounds

2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine
CID 120665841
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N-[(6-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 47283149
[5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 126837780
7-(difluoromethoxy)-N-(2H-tetrazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 126835176
ethane;7-methyl-1,3-benzothiazol-2-amine
CID 145229786
1-(7-methyl-1,3-benzothiazol-2-yl)ethanone
CID 166471634
[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine
CID 126836098
[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]methanol
CID 79600717
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734
[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600627

Frequently Asked Questions

What is the IUPAC name of [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol (CID 126837782) is [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol is Cc1cccc2nc(NCc3nc(CO)n[nH]3)sc12.
What is the InChIKey of [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
The InChIKey is PWSSWXDIVWDIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-3-2-4-8-11(7)19-12(14-8)13-5-9-15-10(6-18)17-16-9/h2-4,18H,5-6H2,1H3,(H,13,14)(H,15,16,17).
What are the key properties of [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
[5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol has a molecular weight of 275.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 126837782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).