N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C13H19N5O3 — CID 6942655

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc([N+](=O)[O-])n1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H19N5O3/c1-8(11-5-9-2-3-10(11)4-9)15-12(19)6-17-7-14-13(16-17)18(20)21/h7-11H,2-6H2,1H3,(H,15,19)/t8-,9+,10+,11+/m0/s1
InChIKeyONZJXTGMENCZSV-LNFKQOIKSA-N
MW293.33 g/mol
LogP1.13
Rot. Bonds5

About N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 6942655) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID6942655
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc([N+](=O)[O-])n1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H19N5O3/c1-8(11-5-9-2-3-10(11)4-9)15-12(19)6-17-7-14-13(16-17)18(20)21/h7-11H,2-6H2,1H3,(H,15,19)/t8-,9+,10+,11+/m0/s1
InChIKeyONZJXTGMENCZSV-LNFKQOIKSA-N
XLogP1.13
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.13
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
CID 19516242
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 98078737
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 129375928
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 110226345
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 98078743
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 98124247
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of 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) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is C[C@H](NC(=O)Cn1cnc([N+](=O)[O-])n1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is ONZJXTGMENCZSV-LNFKQOIKSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-8(11-5-9-2-3-10(11)4-9)15-12(19)6-17-7-14-13(16-17)18(20)21/h7-11H,2-6H2,1H3,(H,15,19)/t8-,9+,10+,11+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 293.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 6942655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).