[3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine

C15H24N4 — CID 79986335

IUPAC[3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCC12CC3CC(C)(C1)CC(c1n[nH]c(CN)n1)(C3)C2
InChIInChI=1S/C15H24N4/c1-13-3-10-4-14(2,7-13)9-15(5-10,8-13)12-17-11(6-16)18-19-12/h10H,3-9,16H2,1-2H3,(H,17,18,19)
InChIKeyPXOIURFTYAALGF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.51
Rot. Bonds2

About [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 79986335) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID79986335
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name[3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCC12CC3CC(C)(C1)CC(c1n[nH]c(CN)n1)(C3)C2
InChIInChI=1S/C15H24N4/c1-13-3-10-4-14(2,7-13)9-15(5-10,8-13)12-17-11(6-16)18-19-12/h10H,3-9,16H2,1-2H3,(H,17,18,19)
InChIKeyPXOIURFTYAALGF-UHFFFAOYSA-N
XLogP2.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 79986335) is [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine is CC12CC3CC(C)(C1)CC(c1n[nH]c(CN)n1)(C3)C2.
What is the InChIKey of [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is PXOIURFTYAALGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4/c1-13-3-10-4-14(2,7-13)9-15(5-10,8-13)12-17-11(6-16)18-19-12/h10H,3-9,16H2,1-2H3,(H,17,18,19).
What are the key properties of [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 260.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethyl-1-adamantyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 79986335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).