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

C9H18N4OS — CID 63404886

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
SMILESCCOC(CN)CSc1nnc(C)n1C
InChIInChI=1S/C9H18N4OS/c1-4-14-8(5-10)6-15-9-12-11-7(2)13(9)3/h8H,4-6,10H2,1-3H3
InChIKeyYMJZPXGBMDYJSU-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.58
Rot. Bonds6

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine (PubChem CID 63404886) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
PubChem CID63404886
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
SMILESCCOC(CN)CSc1nnc(C)n1C
InChIInChI=1S/C9H18N4OS/c1-4-14-8(5-10)6-15-9-12-11-7(2)13(9)3/h8H,4-6,10H2,1-3H3
InChIKeyYMJZPXGBMDYJSU-UHFFFAOYSA-N
XLogP0.58
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine (CID 63404886) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine is CCOC(CN)CSc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine?
The InChIKey is YMJZPXGBMDYJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-4-14-8(5-10)6-15-9-12-11-7(2)13(9)3/h8H,4-6,10H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine has a molecular weight of 230.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine is sourced from PubChem (CID 63404886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).