2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide

C11H16BrN5O3 — CID 44532348

IUPAC2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide
SMILESO=C(Cn1nc(Br)nc1[N+](=O)[O-])NCC1CCCCC1
InChIInChI=1S/C11H16BrN5O3/c12-10-14-11(17(19)20)16(15-10)7-9(18)13-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,18)
InChIKeyDYVDPTNMCPYUQQ-UHFFFAOYSA-N
MW346.19 g/mol
LogP1.65
Rot. Bonds5

About 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide

2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide (PubChem CID 44532348) has the molecular formula C11H16BrN5O3 and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide
PubChem CID44532348
Molecular FormulaC11H16BrN5O3
Molecular Weight346.19 g/mol
Exact Mass345.04
IUPAC Name2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide
SMILESO=C(Cn1nc(Br)nc1[N+](=O)[O-])NCC1CCCCC1
InChIInChI=1S/C11H16BrN5O3/c12-10-14-11(17(19)20)16(15-10)7-9(18)13-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,18)
InChIKeyDYVDPTNMCPYUQQ-UHFFFAOYSA-N
XLogP1.65
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
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 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide (CID 44532348) is 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide is O=C(Cn1nc(Br)nc1[N+](=O)[O-])NCC1CCCCC1.
What is the InChIKey of 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide?
The InChIKey is DYVDPTNMCPYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O3/c12-10-14-11(17(19)20)16(15-10)7-9(18)13-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,18).
What are the key properties of 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide?
2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide has a molecular weight of 346.19 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 44532348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).