[5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol

C8H15N3OS — CID 79600976

IUPAC[5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)SCc1nc(CO)n[nH]1
InChIInChI=1S/C8H15N3OS/c1-8(2,3)13-5-7-9-6(4-12)10-11-7/h12H,4-5H2,1-3H3,(H,9,10,11)
InChIKeyGKYGXTOIONUNLO-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.33
Rot. Bonds3

About [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol

[5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol (PubChem CID 79600976) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol
PubChem CID79600976
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name[5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)SCc1nc(CO)n[nH]1
InChIInChI=1S/C8H15N3OS/c1-8(2,3)13-5-7-9-6(4-12)10-11-7/h12H,4-5H2,1-3H3,(H,9,10,11)
InChIKeyGKYGXTOIONUNLO-UHFFFAOYSA-N
XLogP1.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol (CID 79600976) is [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol is CC(C)(C)SCc1nc(CO)n[nH]1.
What is the InChIKey of [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol?
The InChIKey is GKYGXTOIONUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-8(2,3)13-5-7-9-6(4-12)10-11-7/h12H,4-5H2,1-3H3,(H,9,10,11).
What are the key properties of [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol?
[5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol has a molecular weight of 201.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 79600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).