N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H17N5O3 — CID 749658

IUPACN-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1
InChIInChI=1S/C11H17N5O3/c1-14(9-5-3-2-4-6-9)10(17)7-15-8-12-11(13-15)16(18)19/h8-9H,2-7H2,1H3
InChIKeyWZDYBZZOTAJKKZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.98
Rot. Bonds4

About N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749658) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749658
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC NameN-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1
InChIInChI=1S/C11H17N5O3/c1-14(9-5-3-2-4-6-9)10(17)7-15-8-12-11(13-15)16(18)19/h8-9H,2-7H2,1H3
InChIKeyWZDYBZZOTAJKKZ-UHFFFAOYSA-N
XLogP0.98
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749658) is N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CN(C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WZDYBZZOTAJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-14(9-5-3-2-4-6-9)10(17)7-15-8-12-11(13-15)16(18)19/h8-9H,2-7H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 267.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).