(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine

C12H13F3N4 — CID 105038579

IUPAC(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCCCn1nncc1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N4/c1-2-5-19-9(6-17-18-19)12(16)7-3-4-8(13)11(15)10(7)14/h3-4,6,12H,2,5,16H2,1H3
InChIKeyBGSBUWBHZUIELJ-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.15
Rot. Bonds4

About (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine

(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine (PubChem CID 105038579) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine
PubChem CID105038579
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCCCn1nncc1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N4/c1-2-5-19-9(6-17-18-19)12(16)7-3-4-8(13)11(15)10(7)14/h3-4,6,12H,2,5,16H2,1H3
InChIKeyBGSBUWBHZUIELJ-UHFFFAOYSA-N
XLogP2.15
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 105038745
(2,4-difluorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114687630
N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 105038832
(2-propylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methanamine
CID 115857397
(2,4-dichlorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 105038562
2-(2,3-difluorophenyl)-1-(3-propyltriazol-4-yl)ethanamine
CID 105038776
furan-3-yl-(3-propyltriazol-4-yl)methanamine
CID 114687789
1-(3-propyltriazol-4-yl)ethanamine
CID 114687009
(2,4-dimethoxyphenyl)-(3-propyltriazol-4-yl)methanamine
CID 105038798
(1,3-dimethylpyrazol-4-yl)-(3-propyltriazol-4-yl)methanamine
CID 102804469
(3-chlorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114686950
(5-methylpyrimidin-2-yl)-(3-propyltriazol-4-yl)methanamine
CID 114688940

Frequently Asked Questions

What is the IUPAC name of (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine (CID 105038579) is (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine is CCCn1nncc1C(N)c1ccc(F)c(F)c1F.
What is the InChIKey of (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is BGSBUWBHZUIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-2-5-19-9(6-17-18-19)12(16)7-3-4-8(13)11(15)10(7)14/h3-4,6,12H,2,5,16H2,1H3.
What are the key properties of (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine?
(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 270.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 105038579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).