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

C13H24N4O — CID 116779554

IUPAC[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOC1(c2n[nH]c(CN)n2)CCC(C)(C)CC1
InChIInChI=1S/C13H24N4O/c1-4-18-13(7-5-12(2,3)6-8-13)11-15-10(9-14)16-17-11/h4-9,14H2,1-3H3,(H,15,16,17)
InChIKeyYBABPZKCERJAMD-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.10
Rot. Bonds4

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

[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 116779554) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID116779554
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOC1(c2n[nH]c(CN)n2)CCC(C)(C)CC1
InChIInChI=1S/C13H24N4O/c1-4-18-13(7-5-12(2,3)6-8-13)11-15-10(9-14)16-17-11/h4-9,14H2,1-3H3,(H,15,16,17)
InChIKeyYBABPZKCERJAMD-UHFFFAOYSA-N
XLogP2.10
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine with MolForge

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Related Compounds

5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole
CID 116782491
2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 116782128
3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017896
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methylpyrimidin-4-amine
CID 116775589
1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 116742976
4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol
CID 139026545
5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 116742954
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742983
[2-(1-ethoxy-4,4-dimethylcyclohexyl)pyrimidin-4-yl]hydrazine
CID 116777628
[2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 114361180
(1R)-1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915562
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-ethyl-N-methylpyrimidin-4-amine
CID 116775938

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 116779554) is [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine is CCOC1(c2n[nH]c(CN)n2)CCC(C)(C)CC1.
What is the InChIKey of [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is YBABPZKCERJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-18-13(7-5-12(2,3)6-8-13)11-15-10(9-14)16-17-11/h4-9,14H2,1-3H3,(H,15,16,17).
What are the key properties of [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 252.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 116779554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).