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

C11H22N4 — CID 154087364

IUPAC[3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCCCC(CC)Cc1n[nH]c(CN)n1
InChIInChI=1S/C11H22N4/c1-3-5-6-9(4-2)7-10-13-11(8-12)15-14-10/h9H,3-8,12H2,1-2H3,(H,13,14,15)
InChIKeyNWROUPUCJKZMQU-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.02
Rot. Bonds7

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

[3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 154087364) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID154087364
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name[3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCCCC(CC)Cc1n[nH]c(CN)n1
InChIInChI=1S/C11H22N4/c1-3-5-6-9(4-2)7-10-13-11(8-12)15-14-10/h9H,3-8,12H2,1-2H3,(H,13,14,15)
InChIKeyNWROUPUCJKZMQU-UHFFFAOYSA-N
XLogP2.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 154087364) is [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine is CCCCC(CC)Cc1n[nH]c(CN)n1.
What is the InChIKey of [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is NWROUPUCJKZMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-3-5-6-9(4-2)7-10-13-11(8-12)15-14-10/h9H,3-8,12H2,1-2H3,(H,13,14,15).
What are the key properties of [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 210.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylhexyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 154087364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).