2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine

C5H7F3N4 — CID 157030844

IUPAC2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine
SMILESNc1ncnn1CCC(F)(F)F
InChIInChI=1S/C5H7F3N4/c6-5(7,8)1-2-12-4(9)10-3-11-12/h3H,1-2H2,(H2,9,10,11)
InChIKeyBHBCVCKQXGUPQJ-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.81
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine

2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine (PubChem CID 157030844) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine
PubChem CID157030844
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine
SMILESNc1ncnn1CCC(F)(F)F
InChIInChI=1S/C5H7F3N4/c6-5(7,8)1-2-12-4(9)10-3-11-12/h3H,1-2H2,(H2,9,10,11)
InChIKeyBHBCVCKQXGUPQJ-UHFFFAOYSA-N
XLogP0.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-Triazole-1-propanamine
CID 4379682
1H-1,2,4-Triazol-3-amine, 1-propyl-
CID 143566
1H-1,2,4-Triazol-3-amine, 1-ethyl-
CID 142619
1H-1,2,4-Triazol-5-amine, 1-propyl-
CID 143567
1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
CID 19622865
1-(2,2-difluoroethyl)-1H-1,2,4-triazol-3-amine
CID 19622867
1-(propan-2-yl)-1H-1,2,4-triazol-3-amine
CID 60912203
4-Methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600070
1-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600083
1H-1,2,4-Triazol-5-amine, 1-ethyl-
CID 143565
1H-1,2,4-Triazol-5-amine, 1-ethyl-, hydrochloride (1:1)
CID 53398856
1-(2-fluoroethyl)-1H-1,2,4-triazol-3-amine
CID 80698012

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine (CID 157030844) is 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine is Nc1ncnn1CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine?
The InChIKey is BHBCVCKQXGUPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4/c6-5(7,8)1-2-12-4(9)10-3-11-12/h3H,1-2H2,(H2,9,10,11).
What are the key properties of 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine?
2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine has a molecular weight of 180.13 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 157030844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).