5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol

C13H26N4OS — CID 64805706

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(C)(CO)CCCSc1nnc(C)n1C
InChIInChI=1S/C13H26N4OS/c1-5-8-14-13(3,10-18)7-6-9-19-12-16-15-11(2)17(12)4/h14,18H,5-10H2,1-4H3
InChIKeyOZSLPUCIIRYMJO-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.75
Rot. Bonds9

About 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol (PubChem CID 64805706) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol
PubChem CID64805706
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(C)(CO)CCCSc1nnc(C)n1C
InChIInChI=1S/C13H26N4OS/c1-5-8-14-13(3,10-18)7-6-9-19-12-16-15-11(2)17(12)4/h14,18H,5-10H2,1-4H3
InChIKeyOZSLPUCIIRYMJO-UHFFFAOYSA-N
XLogP1.75
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.75
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol (CID 64805706) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol is CCCNC(C)(CO)CCCSc1nnc(C)n1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol?
The InChIKey is OZSLPUCIIRYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS/c1-5-8-14-13(3,10-18)7-6-9-19-12-16-15-11(2)17(12)4/h14,18H,5-10H2,1-4H3.
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol has a molecular weight of 286.44 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol is sourced from PubChem (CID 64805706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).