4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol

C11H22N4OS — CID 64806963

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol
SMILESCCNC(C)(CO)CCSc1nnc(C)n1C
InChIInChI=1S/C11H22N4OS/c1-5-12-11(3,8-16)6-7-17-10-14-13-9(2)15(10)4/h12,16H,5-8H2,1-4H3
InChIKeyZPNYLSOUZSBWJF-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.97
Rot. Bonds7

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol (PubChem CID 64806963) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol
PubChem CID64806963
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol
SMILESCCNC(C)(CO)CCSc1nnc(C)n1C
InChIInChI=1S/C11H22N4OS/c1-5-12-11(3,8-16)6-7-17-10-14-13-9(2)15(10)4/h12,16H,5-8H2,1-4H3
InChIKeyZPNYLSOUZSBWJF-UHFFFAOYSA-N
XLogP0.97
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol (CID 64806963) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol is CCNC(C)(CO)CCSc1nnc(C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol?
The InChIKey is ZPNYLSOUZSBWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-5-12-11(3,8-16)6-7-17-10-14-13-9(2)15(10)4/h12,16H,5-8H2,1-4H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol has a molecular weight of 258.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol is sourced from PubChem (CID 64806963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).