N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H17N5O3 — CID 950373

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCCC1=CCCCC1
InChIInChI=1S/C12H17N5O3/c18-11(8-16-9-14-12(15-16)17(19)20)13-7-6-10-4-2-1-3-5-10/h4,9H,1-3,5-8H2,(H,13,18)
InChIKeyVLYVCBKRBBXRQP-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.19
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 950373) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID950373
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCCC1=CCCCC1
InChIInChI=1S/C12H17N5O3/c18-11(8-16-9-14-12(15-16)17(19)20)13-7-6-10-4-2-1-3-5-10/h4,9H,1-3,5-8H2,(H,13,18)
InChIKeyVLYVCBKRBBXRQP-UHFFFAOYSA-N
XLogP1.19
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 950373) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is VLYVCBKRBBXRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-11(8-16-9-14-12(15-16)17(19)20)13-7-6-10-4-2-1-3-5-10/h4,9H,1-3,5-8H2,(H,13,18).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 279.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 950373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).