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

C13H19N3 — CID 3402474

IUPAC3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C13H19N3/c1-8-14-12(16-15-8)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H,14,15,16)
InChIKeyKFTUDPUGVNDTAY-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.58
Rot. Bonds1

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

3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 3402474) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole
PubChem CID3402474
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C13H19N3/c1-8-14-12(16-15-8)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H,14,15,16)
InChIKeyKFTUDPUGVNDTAY-UHFFFAOYSA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.58
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-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole (CID 3402474) is 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1.
What is the InChIKey of 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is KFTUDPUGVNDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-8-14-12(16-15-8)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole?
3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 217.32 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 3402474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).