(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile

C6H6F3N5 — CID 118190760

IUPAC(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile
SMILESN#CC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H6F3N5/c7-6(8,9)5-12-4(13-14-5)3(11)1-2-10/h3H,1,11H2,(H,12,13,14)/t3-/m0/s1
InChIKeyHDKIYPSZUKMVOB-VKHMYHEASA-N
MW205.14 g/mol
LogP0.74
Rot. Bonds2

About (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile

(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile (PubChem CID 118190760) has the molecular formula C6H6F3N5 and a molecular weight of 205.14 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile
PubChem CID118190760
Molecular FormulaC6H6F3N5
Molecular Weight205.14 g/mol
Exact Mass205.06
IUPAC Name(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile
SMILESN#CC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H6F3N5/c7-6(8,9)5-12-4(13-14-5)3(11)1-2-10/h3H,1,11H2,(H,12,13,14)/t3-/m0/s1
InChIKeyHDKIYPSZUKMVOB-VKHMYHEASA-N
XLogP0.74
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile?
The IUPAC name of (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile (CID 118190760) is (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile?
The canonical SMILES for (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile is N#CC[C@H](N)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile?
The InChIKey is HDKIYPSZUKMVOB-VKHMYHEASA-N. The full InChI is InChI=1S/C6H6F3N5/c7-6(8,9)5-12-4(13-14-5)3(11)1-2-10/h3H,1,11H2,(H,12,13,14)/t3-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile?
(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile has a molecular weight of 205.14 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile is sourced from PubChem (CID 118190760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).