acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine

C7H14N4O2 — CID 173090839

IUPACacetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine
SMILESCC(=O)O.CCn1ncnc1NC
InChIInChI=1S/C5H10N4.C2H4O2/c1-3-9-5(6-2)7-4-8-9;1-2(3)4/h4H,3H2,1-2H3,(H,6,7,8);1H3,(H,3,4)
InChIKeyQRKXBLJHPGDKEV-UHFFFAOYSA-N
MW186.22 g/mol
LogP0.43
Rot. Bonds2

About acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine

acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine (PubChem CID 173090839) has the molecular formula C7H14N4O2 and a molecular weight of 186.22 g/mol. Its IUPAC name is acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameacetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine
PubChem CID173090839
Molecular FormulaC7H14N4O2
Molecular Weight186.22 g/mol
Exact Mass186.11
IUPAC Nameacetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine
SMILESCC(=O)O.CCn1ncnc1NC
InChIInChI=1S/C5H10N4.C2H4O2/c1-3-9-5(6-2)7-4-8-9;1-2(3)4/h4H,3H2,1-2H3,(H,6,7,8);1H3,(H,3,4)
InChIKeyQRKXBLJHPGDKEV-UHFFFAOYSA-N
XLogP0.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine?
The IUPAC name of acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine (CID 173090839) is acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine is CC(=O)O.CCn1ncnc1NC.
What is the InChIKey of acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine?
The InChIKey is QRKXBLJHPGDKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4.C2H4O2/c1-3-9-5(6-2)7-4-8-9;1-2(3)4/h4H,3H2,1-2H3,(H,6,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine?
acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine has a molecular weight of 186.22 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 173090839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).