5-(1-adamantyl)-1H-1,2,4-triazol-3-amine

C12H18N4 — CID 2769428

IUPAC5-(1-adamantyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C12H18N4/c13-11-14-10(15-16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H3,13,14,15,16)
InChIKeyYAOKRNZRTCOYSW-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.85
Rot. Bonds1

About 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine

5-(1-adamantyl)-1H-1,2,4-triazol-3-amine (PubChem CID 2769428) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1-adamantyl)-1H-1,2,4-triazol-3-amine
PubChem CID2769428
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name5-(1-adamantyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C12H18N4/c13-11-14-10(15-16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H3,13,14,15,16)
InChIKeyYAOKRNZRTCOYSW-UHFFFAOYSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine (CID 2769428) is 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is YAOKRNZRTCOYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c13-11-14-10(15-16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H3,13,14,15,16).
What are the key properties of 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine?
5-(1-adamantyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 218.30 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 2769428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).