3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole

C14H21N3 — CID 61278742

IUPAC3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C14H21N3/c1-2-12-15-13(17-16-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyFUDQFQZWQHRMBN-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.83
Rot. Bonds2

About 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole

3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole (PubChem CID 61278742) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole
PubChem CID61278742
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C14H21N3/c1-2-12-15-13(17-16-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyFUDQFQZWQHRMBN-UHFFFAOYSA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole (CID 61278742) is 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole is CCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1.
What is the InChIKey of 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole?
The InChIKey is FUDQFQZWQHRMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-12-15-13(17-16-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole?
3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole has a molecular weight of 231.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 61278742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).