3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C10H19N3O2 — CID 95147546

IUPAC3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCO[C@@H](CC)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H19N3O2/c1-5-8(15-6-2)9-11-12-10(14)13(9)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,14)/t8-/m0/s1
InChIKeyHZYCWDVKNKLZAT-QMMMGPOBSA-N
MW213.28 g/mol
LogP1.64
Rot. Bonds5

About 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 95147546) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID95147546
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCO[C@@H](CC)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H19N3O2/c1-5-8(15-6-2)9-11-12-10(14)13(9)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,14)/t8-/m0/s1
InChIKeyHZYCWDVKNKLZAT-QMMMGPOBSA-N
XLogP1.64
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 95147546) is 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCO[C@@H](CC)c1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HZYCWDVKNKLZAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-5-8(15-6-2)9-11-12-10(14)13(9)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,14)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 213.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95147546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).