4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine

C9H15F3N4 — CID 65360090

IUPAC4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4/c1-2-5-13-7(3-4-9(10,11)12)8-14-6-15-16-8/h6-7,13H,2-5H2,1H3,(H,14,15,16)
InChIKeyHVJCVJSDNIMKIE-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.19
Rot. Bonds6

About 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine

4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine (PubChem CID 65360090) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
PubChem CID65360090
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4/c1-2-5-13-7(3-4-9(10,11)12)8-14-6-15-16-8/h6-7,13H,2-5H2,1H3,(H,14,15,16)
InChIKeyHVJCVJSDNIMKIE-UHFFFAOYSA-N
XLogP2.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine (CID 65360090) is 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine is CCCNC(CCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The InChIKey is HVJCVJSDNIMKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-2-5-13-7(3-4-9(10,11)12)8-14-6-15-16-8/h6-7,13H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine is sourced from PubChem (CID 65360090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).