prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate

C8H12N4O2 — CID 64510919

IUPACprop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
SMILESC=CCOC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c1-3-4-14-8(13)12(2)5-7-9-6-10-11-7/h3,6H,1,4-5H2,2H3,(H,9,10,11)
InChIKeyAGNRJEDHGRIVRY-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.56
Rot. Bonds4

About prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate

prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate (PubChem CID 64510919) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
PubChem CID64510919
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Nameprop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
SMILESC=CCOC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c1-3-4-14-8(13)12(2)5-7-9-6-10-11-7/h3,6H,1,4-5H2,2H3,(H,9,10,11)
InChIKeyAGNRJEDHGRIVRY-UHFFFAOYSA-N
XLogP0.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.56
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-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The IUPAC name of prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate (CID 64510919) is prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate.
What is the SMILES notation for prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The canonical SMILES for prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate is C=CCOC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The InChIKey is AGNRJEDHGRIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-3-4-14-8(13)12(2)5-7-9-6-10-11-7/h3,6H,1,4-5H2,2H3,(H,9,10,11).
What are the key properties of prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
prop-2-enyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate has a molecular weight of 196.21 g/mol, XLogP of 0.56, 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-(1H-1,2,4-triazol-5-ylmethyl)carbamate is sourced from PubChem (CID 64510919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).