4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol

C11H21N3OS — CID 111753485

IUPAC4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCSc1nncn1C(C)(C)C
InChIInChI=1S/C11H21N3OS/c1-10(2,3)14-8-12-13-9(14)16-7-6-11(4,5)15/h8,15H,6-7H2,1-5H3
InChIKeyQTPCXZWFCOFMIH-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.29
Rot. Bonds4

About 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol

4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol (PubChem CID 111753485) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
PubChem CID111753485
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCSc1nncn1C(C)(C)C
InChIInChI=1S/C11H21N3OS/c1-10(2,3)14-8-12-13-9(14)16-7-6-11(4,5)15/h8,15H,6-7H2,1-5H3
InChIKeyQTPCXZWFCOFMIH-UHFFFAOYSA-N
XLogP2.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 65248710
N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 77062438
2-methyl-2-(methylamino)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol
CID 64806394
2-amino-2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 64807439
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
CID 111537007
2-methyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 64807236
N-tert-butyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4655394
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butan-2-ol
CID 79355147
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807369
4-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115394430

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol (CID 111753485) is 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol is CC(C)(O)CCSc1nncn1C(C)(C)C.
What is the InChIKey of 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
The InChIKey is QTPCXZWFCOFMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-10(2,3)14-8-12-13-9(14)16-7-6-11(4,5)15/h8,15H,6-7H2,1-5H3.
What are the key properties of 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol has a molecular weight of 243.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol is sourced from PubChem (CID 111753485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).