N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine

C12H24N4 — CID 56700669

IUPACN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
SMILESCCCC(CCC)NC(C)c1n[nH]c(C)n1
InChIInChI=1S/C12H24N4/c1-5-7-11(8-6-2)13-9(3)12-14-10(4)15-16-12/h9,11,13H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyDRDUMVDLUYLBMA-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.73
Rot. Bonds7

About N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine

N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine (PubChem CID 56700669) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
PubChem CID56700669
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
SMILESCCCC(CCC)NC(C)c1n[nH]c(C)n1
InChIInChI=1S/C12H24N4/c1-5-7-11(8-6-2)13-9(3)12-14-10(4)15-16-12/h9,11,13H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyDRDUMVDLUYLBMA-UHFFFAOYSA-N
XLogP2.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643
Guanidine, N-[4-(5-amino-1H-1,2,4-triazol-3-yl)butyl]-N''-cyano-N'-methyl-
CID 1553362
3-(2-((propan-2-yl)amino)ethyl)-1H-1,2,4-triazol-5-amine
CID 61319572
1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757605
1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 71757606
1-[5-(butan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 86775457
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 91662957
(5-ethyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride
CID 119056912
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperazine dihydrochloride
CID 121552793
5-Methyl-3-[(2r)-pyrrolidin-2-yl]-1h-1,2,4-triazole dihydrochloride
CID 136589175
5-methyl-3-((2S)-pyrrolidin-2-yl)-1H-1,2,4-triazole dihydrochloride
CID 136589277
(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 139022449

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
The IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine (CID 56700669) is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
The canonical SMILES for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine is CCCC(CCC)NC(C)c1n[nH]c(C)n1.
What is the InChIKey of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
The InChIKey is DRDUMVDLUYLBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-5-7-11(8-6-2)13-9(3)12-14-10(4)15-16-12/h9,11,13H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine has a molecular weight of 224.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine is sourced from PubChem (CID 56700669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).