N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine

C13H20N4 — CID 54885212

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine
SMILESc1n[nH]c(CNC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C13H20N4/c1-8-2-10-4-9(1)5-11(3-8)13(10)14-6-12-15-7-16-17-12/h7-11,13-14H,1-6H2,(H,15,16,17)
InChIKeyLHGPXHKKOYCHNO-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.72
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine

N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine (PubChem CID 54885212) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine
PubChem CID54885212
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine
SMILESc1n[nH]c(CNC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C13H20N4/c1-8-2-10-4-9(1)5-11(3-8)13(10)14-6-12-15-7-16-17-12/h7-11,13-14H,1-6H2,(H,15,16,17)
InChIKeyLHGPXHKKOYCHNO-UHFFFAOYSA-N
XLogP1.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine (CID 54885212) is N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine is c1n[nH]c(CNC2C3CC4CC(C3)CC2C4)n1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine?
The InChIKey is LHGPXHKKOYCHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-8-2-10-4-9(1)5-11(3-8)13(10)14-6-12-15-7-16-17-12/h7-11,13-14H,1-6H2,(H,15,16,17).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine has a molecular weight of 232.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)adamantan-2-amine is sourced from PubChem (CID 54885212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).