N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline

C14H15F3N4 — CID 53264459

IUPACN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCCc2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C14H15F3N4/c15-14(16,17)10-2-1-3-11(8-10)18-7-6-12-19-13(21-20-12)9-4-5-9/h1-3,8-9,18H,4-7H2,(H,19,20,21)
InChIKeyHKNDGGBNFRYQST-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline

N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 53264459) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID53264459
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC NameN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCCc2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C14H15F3N4/c15-14(16,17)10-2-1-3-11(8-10)18-7-6-12-19-13(21-20-12)9-4-5-9/h1-3,8-9,18H,4-7H2,(H,19,20,21)
InChIKeyHKNDGGBNFRYQST-UHFFFAOYSA-N
XLogP3.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (CID 53264459) is N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NCCc2nc(C3CC3)n[nH]2)c1.
What is the InChIKey of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is HKNDGGBNFRYQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4/c15-14(16,17)10-2-1-3-11(8-10)18-7-6-12-19-13(21-20-12)9-4-5-9/h1-3,8-9,18H,4-7H2,(H,19,20,21).
What are the key properties of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 296.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 53264459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).