trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol

C16H19N5OS — CID 146044122

IUPACtrans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
SMILESCc1nc(-c2ccc3sc(N)nc3c2)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C16H19N5OS/c1-9-18-15(21(20-9)12-4-2-3-5-13(12)22)10-6-7-14-11(8-10)19-16(17)23-14/h6-8,12-13,22H,2-5H2,1H3,(H2,17,19)/t12-,13-/m1/s1
InChIKeyKRTJGPRVQTUUTJ-CHWSQXEVSA-N
MW329.43 g/mol
LogP2.92
Rot. Bonds2

About trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol (PubChem CID 146044122) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
PubChem CID146044122
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Nametrans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
SMILESCc1nc(-c2ccc3sc(N)nc3c2)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C16H19N5OS/c1-9-18-15(21(20-9)12-4-2-3-5-13(12)22)10-6-7-14-11(8-10)19-16(17)23-14/h6-8,12-13,22H,2-5H2,1H3,(H2,17,19)/t12-,13-/m1/s1
InChIKeyKRTJGPRVQTUUTJ-CHWSQXEVSA-N
XLogP2.92
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-methyl-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-benzothiazol-2-amine
CID 146046184
1-[3-[2-[(1R,2R)-2-hydroxycyclohexyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
CID 146039999
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 146042767
2-(5-amino-3,4-dimethylpyrazol-1-yl)cyclohexan-1-ol
CID 62712496
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 146040606
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 146040270
2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine
CID 21101301
2-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)cyclohexan-1-ol
CID 103592912
2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
CID 168518820
6-(3-methylphenyl)-1,3-benzothiazol-2-amine
CID 143885488
2-methyl-5-(1-methylpyrazol-3-yl)-1,3-benzothiazole
CID 155914940

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol (CID 146044122) is trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol is Cc1nc(-c2ccc3sc(N)nc3c2)n([C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The InChIKey is KRTJGPRVQTUUTJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-9-18-15(21(20-9)12-4-2-3-5-13(12)22)10-6-7-14-11(8-10)19-16(17)23-14/h6-8,12-13,22H,2-5H2,1H3,(H2,17,19)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol has a molecular weight of 329.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 146044122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).