(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate

C6H9N3O2 — CID 127018420

IUPAC(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
SMILESCC(=O)OCc1n[nH]c(C)n1
InChIInChI=1S/C6H9N3O2/c1-4-7-6(9-8-4)3-11-5(2)10/h3H2,1-2H3,(H,7,8,9)
InChIKeyFDRPPENPLSFSIP-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.18
Rot. Bonds2

About (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate

(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate (PubChem CID 127018420) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
PubChem CID127018420
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
SMILESCC(=O)OCc1n[nH]c(C)n1
InChIInChI=1S/C6H9N3O2/c1-4-7-6(9-8-4)3-11-5(2)10/h3H2,1-2H3,(H,7,8,9)
InChIKeyFDRPPENPLSFSIP-UHFFFAOYSA-N
XLogP0.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate?
The IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate (CID 127018420) is (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate.
What is the SMILES notation for (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate?
The canonical SMILES for (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate is CC(=O)OCc1n[nH]c(C)n1.
What is the InChIKey of (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate?
The InChIKey is FDRPPENPLSFSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4-7-6(9-8-4)3-11-5(2)10/h3H2,1-2H3,(H,7,8,9).
What are the key properties of (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate?
(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate has a molecular weight of 155.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate is sourced from PubChem (CID 127018420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).