5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol

C11H22N4OS — CID 110922475

IUPAC5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
SMILESCC(C)(C)c1nnc(SCCCCCO)n1N
InChIInChI=1S/C11H22N4OS/c1-11(2,3)9-13-14-10(15(9)12)17-8-6-4-5-7-16/h16H,4-8,12H2,1-3H3
InChIKeySKNRCYJNRHPHBL-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.54
Rot. Bonds6

About 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol

5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol (PubChem CID 110922475) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
PubChem CID110922475
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
SMILESCC(C)(C)c1nnc(SCCCCCO)n1N
InChIInChI=1S/C11H22N4OS/c1-11(2,3)9-13-14-10(15(9)12)17-8-6-4-5-7-16/h16H,4-8,12H2,1-3H3
InChIKeySKNRCYJNRHPHBL-UHFFFAOYSA-N
XLogP1.54
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
The IUPAC name of 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol (CID 110922475) is 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol.
What is the SMILES notation for 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
The canonical SMILES for 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol is CC(C)(C)c1nnc(SCCCCCO)n1N.
What is the InChIKey of 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
The InChIKey is SKNRCYJNRHPHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-11(2,3)9-13-14-10(15(9)12)17-8-6-4-5-7-16/h16H,4-8,12H2,1-3H3.
What are the key properties of 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol has a molecular weight of 258.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol is sourced from PubChem (CID 110922475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).