2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide

C10H13N5O3 — CID 3134068

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C10H13N5O3/c1-3-5-13(6-4-2)9(16)7-14-8-11-10(12-14)15(17)18/h3-4,8H,1-2,5-7H2
InChIKeyJZGCTYJRPDRONN-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.39
Rot. Bonds7

About 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide (PubChem CID 3134068) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide
PubChem CID3134068
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C10H13N5O3/c1-3-5-13(6-4-2)9(16)7-14-8-11-10(12-14)15(17)18/h3-4,8H,1-2,5-7H2
InChIKeyJZGCTYJRPDRONN-UHFFFAOYSA-N
XLogP0.39
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide (CID 3134068) is 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is JZGCTYJRPDRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-3-5-13(6-4-2)9(16)7-14-8-11-10(12-14)15(17)18/h3-4,8H,1-2,5-7H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 251.25 g/mol, XLogP of 0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 3134068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).