2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine

C9H15FN4 — CID 123905502

IUPAC2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1ncnn1CC(C)(C)F
InChIInChI=1S/C9H15FN4/c1-7(4-11)8-12-6-13-14(8)5-9(2,3)10/h4,6-7,11H,5H2,1-3H3/b11-4+
InChIKeyCZUWKQFFYVXIAH-NYYWCZLTSA-N
MW198.25 g/mol
LogP1.78
Rot. Bonds4

About 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine

2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine (PubChem CID 123905502) has the molecular formula C9H15FN4 and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine.

Molecular Properties

Compound Name2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine
PubChem CID123905502
Molecular FormulaC9H15FN4
Molecular Weight198.25 g/mol
Exact Mass198.13
IUPAC Name2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1ncnn1CC(C)(C)F
InChIInChI=1S/C9H15FN4/c1-7(4-11)8-12-6-13-14(8)5-9(2,3)10/h4,6-7,11H,5H2,1-3H3/b11-4+
InChIKeyCZUWKQFFYVXIAH-NYYWCZLTSA-N
XLogP1.78
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-amine
CID 50986546
2-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine hydrochloride
CID 71755778
3-(1-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine hydrochloride
CID 121553864
5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
2-(4-Methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 60770503
2-(1-Methyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 55291514
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
CID 68393362
3-(Difluoromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395635
1-(2-Fluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 118462858

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine?
The IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine (CID 123905502) is 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine.
What is the SMILES notation for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine?
The canonical SMILES for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine is [H]/N=C/C(C)c1ncnn1CC(C)(C)F.
What is the InChIKey of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine?
The InChIKey is CZUWKQFFYVXIAH-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H15FN4/c1-7(4-11)8-12-6-13-14(8)5-9(2,3)10/h4,6-7,11H,5H2,1-3H3/b11-4+.
What are the key properties of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine?
2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine has a molecular weight of 198.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine is sourced from PubChem (CID 123905502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).