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

C12H18N6OS — CID 126837780

IUPAC[5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
SMILESOCc1n[nH]c(CNc2nc(C3CCCCC3)ns2)n1
InChIInChI=1S/C12H18N6OS/c19-7-10-14-9(16-17-10)6-13-12-15-11(18-20-12)8-4-2-1-3-5-8/h8,19H,1-7H2,(H,13,15,18)(H,14,16,17)
InChIKeyNKMCWWLWCHNZRC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.81
Rot. Bonds5

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

[5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol (PubChem CID 126837780) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
PubChem CID126837780
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name[5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol
SMILESOCc1n[nH]c(CNc2nc(C3CCCCC3)ns2)n1
InChIInChI=1S/C12H18N6OS/c19-7-10-14-9(16-17-10)6-13-12-15-11(18-20-12)8-4-2-1-3-5-8/h8,19H,1-7H2,(H,13,15,18)(H,14,16,17)
InChIKeyNKMCWWLWCHNZRC-UHFFFAOYSA-N
XLogP1.81
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol (CID 126837780) is [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol is OCc1n[nH]c(CNc2nc(C3CCCCC3)ns2)n1.
What is the InChIKey of [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
The InChIKey is NKMCWWLWCHNZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c19-7-10-14-9(16-17-10)6-13-12-15-11(18-20-12)8-4-2-1-3-5-8/h8,19H,1-7H2,(H,13,15,18)(H,14,16,17).
What are the key properties of [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol?
[5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol has a molecular weight of 294.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3-cyclohexyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 126837780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).