4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol

C12H23N3OS — CID 116504711

IUPAC4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
SMILESCCSCCC(O)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H23N3OS/c1-4-17-6-5-11(16)7-12-13-9-14-15(12)8-10(2)3/h9-11,16H,4-8H2,1-3H3
InChIKeyUADRXYMSLZGILK-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.98
Rot. Bonds8

About 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol

4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol (PubChem CID 116504711) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol.

Molecular Properties

Compound Name4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
PubChem CID116504711
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
SMILESCCSCCC(O)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H23N3OS/c1-4-17-6-5-11(16)7-12-13-9-14-15(12)8-10(2)3/h9-11,16H,4-8H2,1-3H3
InChIKeyUADRXYMSLZGILK-UHFFFAOYSA-N
XLogP1.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-methylsulfanylpentan-2-ol
CID 103089731
3-ethyl-3-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-ol
CID 116752928
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216913
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-thiophen-3-ylpropan-2-ol
CID 105108239
1-(2,5-dimethylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 115814360
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
CID 115814294
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(oxolan-3-yl)propan-2-ol
CID 113362031
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ylhydrazine
CID 105201026
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-propylhexan-2-amine
CID 104999897
1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
CID 115816507

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
The IUPAC name of 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol (CID 116504711) is 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol.
What is the SMILES notation for 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
The canonical SMILES for 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol is CCSCCC(O)Cc1ncnn1CC(C)C.
What is the InChIKey of 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
The InChIKey is UADRXYMSLZGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-4-17-6-5-11(16)7-12-13-9-14-15(12)8-10(2)3/h9-11,16H,4-8H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol has a molecular weight of 257.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol is sourced from PubChem (CID 116504711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).