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

C7H9F3N4 — CID 123830937

IUPAC1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
SMILESC=CCC(N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h2,4H,1,3,11H2,(H,12,13,14)
InChIKeyCKHJBBCRHKWLHN-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.40
Rot. Bonds3

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

1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine (PubChem CID 123830937) has the molecular formula C7H9F3N4 and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
PubChem CID123830937
Molecular FormulaC7H9F3N4
Molecular Weight206.17 g/mol
Exact Mass206.08
IUPAC Name1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
SMILESC=CCC(N)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h2,4H,1,3,11H2,(H,12,13,14)
InChIKeyCKHJBBCRHKWLHN-UHFFFAOYSA-N
XLogP1.40
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-difluorobut-3-enyl)-1H-1,2,4-triazole-3-carbonitrile
CID 12095233
3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine
CID 123505695
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 152833198
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine
CID 163581983
1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 62952062
[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 79964175
1-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 79964262
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
CID 82568946
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
CID 96717692
(1R)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
CID 96717693
5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 102108005
1-prop-2-enyl-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 120390260

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
The IUPAC name of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine (CID 123830937) is 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
The canonical SMILES for 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine is C=CCC(N)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
The InChIKey is CKHJBBCRHKWLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4/c1-2-3-4(11)5-12-6(14-13-5)7(8,9)10/h2,4H,1,3,11H2,(H,12,13,14).
What are the key properties of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine?
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine has a molecular weight of 206.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 123830937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).