[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

C9H17N3OS — CID 22938543

IUPAC[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCCSc1nnc(CO)n1CC(C)C
InChIInChI=1S/C9H17N3OS/c1-4-14-9-11-10-8(6-13)12(9)5-7(2)3/h7,13H,4-6H2,1-3H3
InChIKeySPPLDPVPQAKMMV-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.54
Rot. Bonds5

About [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 22938543) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID22938543
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCCSc1nnc(CO)n1CC(C)C
InChIInChI=1S/C9H17N3OS/c1-4-14-9-11-10-8(6-13)12(9)5-7(2)3/h7,13H,4-6H2,1-3H3
InChIKeySPPLDPVPQAKMMV-UHFFFAOYSA-N
XLogP1.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 126994903
3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
CID 112773934
[5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397142
[4-(2-methylpropyl)-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397117
2-[[5-(4-hydroxybutyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393140
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101845
2-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 83886429
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101

Frequently Asked Questions

What is the IUPAC name of [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (CID 22938543) is [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is CCSc1nnc(CO)n1CC(C)C.
What is the InChIKey of [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is SPPLDPVPQAKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-4-14-9-11-10-8(6-13)12(9)5-7(2)3/h7,13H,4-6H2,1-3H3.
What are the key properties of [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 215.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 22938543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).