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

C6H9F3N4 — CID 152833198

IUPAC(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c1-2-3(10)4-11-5(13-12-4)6(7,8)9/h3H,2,10H2,1H3,(H,11,12,13)/t3-/m0/s1
InChIKeySWQADAHPWUMBNL-VKHMYHEASA-N
MW194.16 g/mol
LogP1.23
Rot. Bonds2

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

(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 152833198) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID152833198
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c1-2-3(10)4-11-5(13-12-4)6(7,8)9/h3H,2,10H2,1H3,(H,11,12,13)/t3-/m0/s1
InChIKeySWQADAHPWUMBNL-VKHMYHEASA-N
XLogP1.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 16682443
2-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 50988180
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
1-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 61336968
1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643
3-Methyl-1H-1,2,4-triazole-5-ethanamine
CID 173780
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
1-(5-Methyl-1H-1,2,4-triazol-3-yl)methanamine
CID 1382012
US10227314, Example 5
CID 90032077
(3-methyl-1H-1,2,4-triazol-5-yl)methanamine hydrochloride
CID 52988119
3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine hydrochloride
CID 56828131
3-(2-((propan-2-yl)amino)ethyl)-1H-1,2,4-triazol-5-amine
CID 61319572

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 152833198) is (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is CC[C@H](N)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is SWQADAHPWUMBNL-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F3N4/c1-2-3(10)4-11-5(13-12-4)6(7,8)9/h3H,2,10H2,1H3,(H,11,12,13)/t3-/m0/s1.
What are the key properties of (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 194.16 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 152833198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).