(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine

C4H7BrN4 — CID 84662985

IUPAC(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine
SMILESC[C@H](N)c1nc(Br)n[nH]1
InChIInChI=1S/C4H7BrN4/c1-2(6)3-7-4(5)9-8-3/h2H,6H2,1H3,(H,7,8,9)/t2-/m0/s1
InChIKeyRSVBTSVPONTTAU-REOHCLBHSA-N
MW191.03 g/mol
LogP0.59
Rot. Bonds1

About (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine

(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 84662985) has the molecular formula C4H7BrN4 and a molecular weight of 191.03 g/mol. Its IUPAC name is (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID84662985
Molecular FormulaC4H7BrN4
Molecular Weight191.03 g/mol
Exact Mass189.99
IUPAC Name(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine
SMILESC[C@H](N)c1nc(Br)n[nH]1
InChIInChI=1S/C4H7BrN4/c1-2(6)3-7-4(5)9-8-3/h2H,6H2,1H3,(H,7,8,9)/t2-/m0/s1
InChIKeyRSVBTSVPONTTAU-REOHCLBHSA-N
XLogP0.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.03
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine (CID 84662985) is (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine is C[C@H](N)c1nc(Br)n[nH]1.
What is the InChIKey of (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is RSVBTSVPONTTAU-REOHCLBHSA-N. The full InChI is InChI=1S/C4H7BrN4/c1-2(6)3-7-4(5)9-8-3/h2H,6H2,1H3,(H,7,8,9)/t2-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine?
(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 191.03 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 84662985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).