(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine

C8H12N6 — CID 97288422

IUPAC(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@H](N)c1n[nH]c(Cn2cccn2)n1
InChIInChI=1S/C8H12N6/c1-6(9)8-11-7(12-13-8)5-14-4-2-3-10-14/h2-4,6H,5,9H2,1H3,(H,11,12,13)/t6-/m0/s1
InChIKeyODWOMKOCKAVBJE-LURJTMIESA-N
MW192.23 g/mol
LogP0.07
Rot. Bonds3

About (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine

(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 97288422) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID97288422
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Name(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@H](N)c1n[nH]c(Cn2cccn2)n1
InChIInChI=1S/C8H12N6/c1-6(9)8-11-7(12-13-8)5-14-4-2-3-10-14/h2-4,6H,5,9H2,1H3,(H,11,12,13)/t6-/m0/s1
InChIKeyODWOMKOCKAVBJE-LURJTMIESA-N
XLogP0.07
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287763
2-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrazine
CID 46398121
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 62951682
5-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]ethyl]-1H-1,2,4-triazol-3-amine
CID 125437408
1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66064554
(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287891
1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 15190545
1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66088965
1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
CID 61277333
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-pyrazol-1-ylbutanamide
CID 131951204

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 97288422) is (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine is C[C@H](N)c1n[nH]c(Cn2cccn2)n1.
What is the InChIKey of (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is ODWOMKOCKAVBJE-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N6/c1-6(9)8-11-7(12-13-8)5-14-4-2-3-10-14/h2-4,6H,5,9H2,1H3,(H,11,12,13)/t6-/m0/s1.
What are the key properties of (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 192.23 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 97288422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).