(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride

C6H9ClF3N5O — CID 119263989

IUPAC(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C6H8F3N5O.ClH/c1-2(10)3(15)11-5-12-4(13-14-5)6(7,8)9;/h2H,10H2,1H3,(H2,11,12,13,14,15);1H/t2-;/m0./s1
InChIKeyZJMHHJWNCOWORO-DKWTVANSSA-N
MW259.62 g/mol
LogP0.53
Rot. Bonds2

About (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride

(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride (PubChem CID 119263989) has the molecular formula C6H9ClF3N5O and a molecular weight of 259.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
PubChem CID119263989
Molecular FormulaC6H9ClF3N5O
Molecular Weight259.62 g/mol
Exact Mass259.04
IUPAC Name(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C6H8F3N5O.ClH/c1-2(10)3(15)11-5-12-4(13-14-5)6(7,8)9;/h2H,10H2,1H3,(H2,11,12,13,14,15);1H/t2-;/m0./s1
InChIKeyZJMHHJWNCOWORO-DKWTVANSSA-N
XLogP0.53
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.62
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride (CID 119263989) is (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride is C[C@H](N)C(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl.
What is the InChIKey of (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
The InChIKey is ZJMHHJWNCOWORO-DKWTVANSSA-N. The full InChI is InChI=1S/C6H8F3N5O.ClH/c1-2(10)3(15)11-5-12-4(13-14-5)6(7,8)9;/h2H,10H2,1H3,(H2,11,12,13,14,15);1H/t2-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride has a molecular weight of 259.62 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 119263989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).