4-(2-adamantyl)-2H-triazole

C12H17N3 — CID 68810661

IUPAC4-(2-adamantyl)-2H-triazole
SMILESc1n[nH]nc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H17N3/c1-7-2-9-4-8(1)5-10(3-7)12(9)11-6-13-15-14-11/h6-10,12H,1-5H2,(H,13,14,15)
InChIKeySZQQJPSJSKEJGU-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.34
Rot. Bonds1

About 4-(2-adamantyl)-2H-triazole

4-(2-adamantyl)-2H-triazole (PubChem CID 68810661) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-(2-adamantyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-adamantyl)-2H-triazole
PubChem CID68810661
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name4-(2-adamantyl)-2H-triazole
SMILESc1n[nH]nc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H17N3/c1-7-2-9-4-8(1)5-10(3-7)12(9)11-6-13-15-14-11/h6-10,12H,1-5H2,(H,13,14,15)
InChIKeySZQQJPSJSKEJGU-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyl)-2H-triazole?
The IUPAC name of 4-(2-adamantyl)-2H-triazole (CID 68810661) is 4-(2-adamantyl)-2H-triazole.
What is the SMILES notation for 4-(2-adamantyl)-2H-triazole?
The canonical SMILES for 4-(2-adamantyl)-2H-triazole is c1n[nH]nc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-(2-adamantyl)-2H-triazole?
The InChIKey is SZQQJPSJSKEJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-7-2-9-4-8(1)5-10(3-7)12(9)11-6-13-15-14-11/h6-10,12H,1-5H2,(H,13,14,15).
What are the key properties of 4-(2-adamantyl)-2H-triazole?
4-(2-adamantyl)-2H-triazole has a molecular weight of 203.29 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyl)-2H-triazole is sourced from PubChem (CID 68810661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).