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

C8H12N4O2 — CID 106281925

IUPACprop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESC=CCOC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c1-3-4-14-8(13)11-6(2)7-9-5-10-12-7/h3,5-6H,1,4H2,2H3,(H,11,13)(H,9,10,12)
InChIKeyWOLPOSASFUUMBM-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.78
Rot. Bonds4

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

prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (PubChem CID 106281925) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
PubChem CID106281925
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Nameprop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESC=CCOC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c1-3-4-14-8(13)11-6(2)7-9-5-10-12-7/h3,5-6H,1,4H2,2H3,(H,11,13)(H,9,10,12)
InChIKeyWOLPOSASFUUMBM-UHFFFAOYSA-N
XLogP0.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (CID 106281925) is prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is C=CCOC(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The InChIKey is WOLPOSASFUUMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-3-4-14-8(13)11-6(2)7-9-5-10-12-7/h3,5-6H,1,4H2,2H3,(H,11,13)(H,9,10,12).
What are the key properties of prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate has a molecular weight of 196.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 106281925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).