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

C7H10N4O — CID 64547195

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H10N4O/c1-2-7(12)8-4-3-6-9-5-10-11-6/h2,5H,1,3-4H2,(H,8,12)(H,9,10,11)
InChIKeyVLDQSMPHGKBEMZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.35
Rot. Bonds4

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

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (PubChem CID 64547195) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
PubChem CID64547195
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H10N4O/c1-2-7(12)8-4-3-6-9-5-10-11-6/h2,5H,1,3-4H2,(H,8,12)(H,9,10,11)
InChIKeyVLDQSMPHGKBEMZ-UHFFFAOYSA-N
XLogP-0.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 60977964
3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044250
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
CID 112617333
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355
4-prop-2-enoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64546203
2-amino-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]acetamide
CID 64532139
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64546063
(2S)-2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 79023094
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64517006

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (CID 64547195) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is C=CC(=O)NCCc1ncn[nH]1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is VLDQSMPHGKBEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-2-7(12)8-4-3-6-9-5-10-11-6/h2,5H,1,3-4H2,(H,8,12)(H,9,10,11).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 166.18 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 64547195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).