N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H17N5O3 — CID 94170939

IUPACN-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H17N5O3/c1-8-4-2-3-5-9(8)13-10(17)6-15-7-12-11(14-15)16(18)19/h7-9H,2-6H2,1H3,(H,13,17)/t8-,9+/m0/s1
InChIKeyOMJIRKJZSWTAAR-DTWKUNHWSA-N
MW267.29 g/mol
LogP0.88
Rot. Bonds4

About N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 94170939) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID94170939
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC NameN-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H17N5O3/c1-8-4-2-3-5-9(8)13-10(17)6-15-7-12-11(14-15)16(18)19/h7-9H,2-6H2,1H3,(H,13,17)/t8-,9+/m0/s1
InChIKeyOMJIRKJZSWTAAR-DTWKUNHWSA-N
XLogP0.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.88
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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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 25417352
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7277769
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 6942655
N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3991878
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2693447
N-(2-methylcyclohexyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 4578815
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42944838
1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25490131
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11919445
N-(2-hydroxycyclohexyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 62359969
2-[4-(methylaminomethyl)triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 66213840

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 94170939) is N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is C[C@H]1CCCC[C@H]1NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is OMJIRKJZSWTAAR-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-8-4-2-3-5-9(8)13-10(17)6-15-7-12-11(14-15)16(18)19/h7-9H,2-6H2,1H3,(H,13,17)/t8-,9+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 267.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 94170939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).