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

C6H9F3N4 — CID 66487158

IUPAC3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5-11-4(12-13-5)2-1-3-10/h1-3,10H2,(H,11,12,13)
InChIKeyJHHOTJCGPZXAER-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.71
Rot. Bonds3

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

3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 66487158) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID66487158
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5-11-4(12-13-5)2-1-3-10/h1-3,10H2,(H,11,12,13)
InChIKeyJHHOTJCGPZXAER-UHFFFAOYSA-N
XLogP0.71
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 66487158) is 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is JHHOTJCGPZXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)5-11-4(12-13-5)2-1-3-10/h1-3,10H2,(H,11,12,13).
What are the key properties of 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 194.16 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 66487158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).