5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine

C13H25N5 — CID 122567628

IUPAC5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine
SMILESCC1(C)CC(NCc2nc(N)n[nH]2)CC(C)(C)C1
InChIInChI=1S/C13H25N5/c1-12(2)5-9(6-13(3,4)8-12)15-7-10-16-11(14)18-17-10/h9,15H,5-8H2,1-4H3,(H3,14,16,17,18)
InChIKeyXOYVXYVDTHQTLG-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.08
Rot. Bonds3

About 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine

5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 122567628) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine
PubChem CID122567628
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine
SMILESCC1(C)CC(NCc2nc(N)n[nH]2)CC(C)(C)C1
InChIInChI=1S/C13H25N5/c1-12(2)5-9(6-13(3,4)8-12)15-7-10-16-11(14)18-17-10/h9,15H,5-8H2,1-4H3,(H3,14,16,17,18)
InChIKeyXOYVXYVDTHQTLG-UHFFFAOYSA-N
XLogP2.08
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine (CID 122567628) is 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine is CC1(C)CC(NCc2nc(N)n[nH]2)CC(C)(C)C1.
What is the InChIKey of 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XOYVXYVDTHQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-12(2)5-9(6-13(3,4)8-12)15-7-10-16-11(14)18-17-10/h9,15H,5-8H2,1-4H3,(H3,14,16,17,18).
What are the key properties of 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine?
5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 251.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 122567628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).