4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole

C13H20ClN3 — CID 63384054

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)C1CC2CCC1C2
InChIInChI=1S/C13H20ClN3/c1-3-12-15-16-13(14)17(12)8(2)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3
InChIKeyIPLNBCDHRBHJPK-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.49
Rot. Bonds3

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole

4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole (PubChem CID 63384054) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole
PubChem CID63384054
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)C1CC2CCC1C2
InChIInChI=1S/C13H20ClN3/c1-3-12-15-16-13(14)17(12)8(2)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3
InChIKeyIPLNBCDHRBHJPK-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79278823
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-chloroethyl)benzimidazole
CID 43666180
3-chloro-5-ethyl-4-(3-ethylpentan-2-yl)-1,2,4-triazole
CID 63841145
3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol
CID 111335547
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339497
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404410
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51108120
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98732017
(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 129376732
6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 79283031
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole (CID 63384054) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole is CCc1nnc(Cl)n1C(C)C1CC2CCC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole?
The InChIKey is IPLNBCDHRBHJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-3-12-15-16-13(14)17(12)8(2)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole has a molecular weight of 253.78 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole is sourced from PubChem (CID 63384054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).