prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate

C9H14N4O2 — CID 64512401

IUPACprop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate
SMILESC=CCOC(=O)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C9H14N4O2/c1-4-5-15-9(14)13(3)6-8-10-7(2)11-12-8/h4H,1,5-6H2,2-3H3,(H,10,11,12)
InChIKeyJPLLXJREPYULLZ-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.87
Rot. Bonds4

About prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate

prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate (PubChem CID 64512401) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate
PubChem CID64512401
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nameprop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate
SMILESC=CCOC(=O)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C9H14N4O2/c1-4-5-15-9(14)13(3)6-8-10-7(2)11-12-8/h4H,1,5-6H2,2-3H3,(H,10,11,12)
InChIKeyJPLLXJREPYULLZ-UHFFFAOYSA-N
XLogP0.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate?
The IUPAC name of prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate (CID 64512401) is prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate?
The canonical SMILES for prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate is C=CCOC(=O)N(C)Cc1n[nH]c(C)n1.
What is the InChIKey of prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate?
The InChIKey is JPLLXJREPYULLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-4-5-15-9(14)13(3)6-8-10-7(2)11-12-8/h4H,1,5-6H2,2-3H3,(H,10,11,12).
What are the key properties of prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate?
prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate has a molecular weight of 210.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate is sourced from PubChem (CID 64512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).