1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine

C13H22N6 — CID 105359509

IUPAC1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCCC(CC)n1ccc(Cn2cnc(C(C)N)n2)n1
InChIInChI=1S/C13H22N6/c1-4-12(5-2)19-7-6-11(16-19)8-18-9-15-13(17-18)10(3)14/h6-7,9-10,12H,4-5,8,14H2,1-3H3
InChIKeySIEPPBNAPUYHFT-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.90
Rot. Bonds6

About 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine

1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359509) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359509
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC Name1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCCC(CC)n1ccc(Cn2cnc(C(C)N)n2)n1
InChIInChI=1S/C13H22N6/c1-4-12(5-2)19-7-6-11(16-19)8-18-9-15-13(17-18)10(3)14/h6-7,9-10,12H,4-5,8,14H2,1-3H3
InChIKeySIEPPBNAPUYHFT-UHFFFAOYSA-N
XLogP1.90
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazol-4-amine
CID 64799954
1-pentan-3-yl-3-(pyrrol-1-ylmethyl)pyrazole
CID 64779775
1-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359666
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625039
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105136
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785051
N-ethyl-1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazol-4-yl]ethanamine
CID 64777533
[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazol-4-yl]methanol
CID 64778509
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one
CID 116618391

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine (CID 105359509) is 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine is CCC(CC)n1ccc(Cn2cnc(C(C)N)n2)n1.
What is the InChIKey of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is SIEPPBNAPUYHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6/c1-4-12(5-2)19-7-6-11(16-19)8-18-9-15-13(17-18)10(3)14/h6-7,9-10,12H,4-5,8,14H2,1-3H3.
What are the key properties of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine?
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 262.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).