5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine

C11H22N4S — CID 65255504

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
SMILESCc1nnc(SCCCC(C)(C)CN)n1C
InChIInChI=1S/C11H22N4S/c1-9-13-14-10(15(9)4)16-7-5-6-11(2,3)8-12/h5-8,12H2,1-4H3
InChIKeyPELQGBJEIITMAJ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.98
Rot. Bonds6

About 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine (PubChem CID 65255504) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
PubChem CID65255504
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
SMILESCc1nnc(SCCCC(C)(C)CN)n1C
InChIInChI=1S/C11H22N4S/c1-9-13-14-10(15(9)4)16-7-5-6-11(2,3)8-12/h5-8,12H2,1-4H3
InChIKeyPELQGBJEIITMAJ-UHFFFAOYSA-N
XLogP1.98
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine (CID 65255504) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine is Cc1nnc(SCCCC(C)(C)CN)n1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine?
The InChIKey is PELQGBJEIITMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-9-13-14-10(15(9)4)16-7-5-6-11(2,3)8-12/h5-8,12H2,1-4H3.
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 65255504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).