2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

C14H20N4O — CID 91774953

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1ncnc1CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20N4O/c1-18-13(16-9-17-18)4-5-15-14(19)8-12-7-10-2-3-11(12)6-10/h2-3,9-12H,4-8H2,1H3,(H,15,19)/t10-,11+,12+/m1/s1
InChIKeyDMAYDAGUCVSLAG-WOPDTQHZSA-N
MW260.34 g/mol
LogP1.08
Rot. Bonds5

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 91774953) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID91774953
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1ncnc1CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20N4O/c1-18-13(16-9-17-18)4-5-15-14(19)8-12-7-10-2-3-11(12)6-10/h2-3,9-12H,4-8H2,1H3,(H,15,19)/t10-,11+,12+/m1/s1
InChIKeyDMAYDAGUCVSLAG-WOPDTQHZSA-N
XLogP1.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 91774953) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is Cn1ncnc1CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is DMAYDAGUCVSLAG-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H20N4O/c1-18-13(16-9-17-18)4-5-15-14(19)8-12-7-10-2-3-11(12)6-10/h2-3,9-12H,4-8H2,1H3,(H,15,19)/t10-,11+,12+/m1/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 260.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 91774953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).