2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline

C12H13F3N4 — CID 66270477

IUPAC2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline
SMILESCCCc1nc(-c2cc(C(F)(F)F)ccc2N)n[nH]1
InChIInChI=1S/C12H13F3N4/c1-2-3-10-17-11(19-18-10)8-6-7(12(13,14)15)4-5-9(8)16/h4-6H,2-3,16H2,1H3,(H,17,18,19)
InChIKeyOXVXDSNSIPBLJY-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.03
Rot. Bonds3

About 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline

2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline (PubChem CID 66270477) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline
PubChem CID66270477
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline
SMILESCCCc1nc(-c2cc(C(F)(F)F)ccc2N)n[nH]1
InChIInChI=1S/C12H13F3N4/c1-2-3-10-17-11(19-18-10)8-6-7(12(13,14)15)4-5-9(8)16/h4-6H,2-3,16H2,1H3,(H,17,18,19)
InChIKeyOXVXDSNSIPBLJY-UHFFFAOYSA-N
XLogP3.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline (CID 66270477) is 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline is CCCc1nc(-c2cc(C(F)(F)F)ccc2N)n[nH]1.
What is the InChIKey of 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline?
The InChIKey is OXVXDSNSIPBLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-2-3-10-17-11(19-18-10)8-6-7(12(13,14)15)4-5-9(8)16/h4-6H,2-3,16H2,1H3,(H,17,18,19).
What are the key properties of 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline?
2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline has a molecular weight of 270.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 66270477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).