3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole

C10H19N3O — CID 177331966

IUPAC3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole
SMILESCCO[C@H](c1ncn(C)n1)[C@@H](C)CC
InChIInChI=1S/C10H19N3O/c1-5-8(3)9(14-6-2)10-11-7-13(4)12-10/h7-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyWOAIWNPWEYZDMH-IUCAKERBSA-N
MW197.28 g/mol
LogP1.94
Rot. Bonds5

About 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole

3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole (PubChem CID 177331966) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole
PubChem CID177331966
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole
SMILESCCO[C@H](c1ncn(C)n1)[C@@H](C)CC
InChIInChI=1S/C10H19N3O/c1-5-8(3)9(14-6-2)10-11-7-13(4)12-10/h7-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyWOAIWNPWEYZDMH-IUCAKERBSA-N
XLogP1.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole (CID 177331966) is 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole is CCO[C@H](c1ncn(C)n1)[C@@H](C)CC.
What is the InChIKey of 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole?
The InChIKey is WOAIWNPWEYZDMH-IUCAKERBSA-N. The full InChI is InChI=1S/C10H19N3O/c1-5-8(3)9(14-6-2)10-11-7-13(4)12-10/h7-9H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole?
3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole has a molecular weight of 197.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-ethoxy-2-methylbutyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 177331966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).