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

C11H14N6O3 — CID 47289941

IUPACN-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESN#CC1(NC(=O)Cn2cnc([N+](=O)[O-])n2)CCCCC1
InChIInChI=1S/C11H14N6O3/c12-7-11(4-2-1-3-5-11)14-9(18)6-16-8-13-10(15-16)17(19)20/h8H,1-6H2,(H,14,18)
InChIKeyRLQLROWLHVERED-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.53
Rot. Bonds4

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

N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47289941) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47289941
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC NameN-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESN#CC1(NC(=O)Cn2cnc([N+](=O)[O-])n2)CCCCC1
InChIInChI=1S/C11H14N6O3/c12-7-11(4-2-1-3-5-11)14-9(18)6-16-8-13-10(15-16)17(19)20/h8H,1-6H2,(H,14,18)
InChIKeyRLQLROWLHVERED-UHFFFAOYSA-N
XLogP0.53
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide
CID 55874672
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CID 7431279
N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide
CID 47083666
2-(azocan-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 2472458
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 94170939
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
N-(1-cyanocyclopentyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 86913522
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006
N-(1-cyanocyclohexyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)acetamide
CID 122246431
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-(1-cyanocyclopentyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4825124
N-(1-cyanocycloheptyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 60512610

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47289941) is N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is N#CC1(NC(=O)Cn2cnc([N+](=O)[O-])n2)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is RLQLROWLHVERED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c12-7-11(4-2-1-3-5-11)14-9(18)6-16-8-13-10(15-16)17(19)20/h8H,1-6H2,(H,14,18).
What are the key properties of N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 278.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47289941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).