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

C11H22N4OS — CID 63515498

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCSc1nnc(C)n1C
InChIInChI=1S/C11H22N4OS/c1-4-16-8-5-6-12-7-9-17-11-14-13-10(2)15(11)3/h12H,4-9H2,1-3H3
InChIKeyTXFVJQGVWIXUOK-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.23
Rot. Bonds9

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

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine (PubChem CID 63515498) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine
PubChem CID63515498
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCSc1nnc(C)n1C
InChIInChI=1S/C11H22N4OS/c1-4-16-8-5-6-12-7-9-17-11-14-13-10(2)15(11)3/h12H,4-9H2,1-3H3
InChIKeyTXFVJQGVWIXUOK-UHFFFAOYSA-N
XLogP1.23
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine (CID 63515498) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine is CCOCCCNCCSc1nnc(C)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine?
The InChIKey is TXFVJQGVWIXUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-4-16-8-5-6-12-7-9-17-11-14-13-10(2)15(11)3/h12H,4-9H2,1-3H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine has a molecular weight of 258.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 63515498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).