3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline

C13H14F2N4 — CID 139350066

IUPAC3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
SMILESCn1cnnc1C(F)(F)C1(c2cccc(N)c2)CC1
InChIInChI=1S/C13H14F2N4/c1-19-8-17-18-11(19)13(14,15)12(5-6-12)9-3-2-4-10(16)7-9/h2-4,7-8H,5-6,16H2,1H3
InChIKeyXMVPNOGMJGURQM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.22
Rot. Bonds3

About 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline

3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline (PubChem CID 139350066) has the molecular formula C13H14F2N4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline.

Molecular Properties

Compound Name3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
PubChem CID139350066
Molecular FormulaC13H14F2N4
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
SMILESCn1cnnc1C(F)(F)C1(c2cccc(N)c2)CC1
InChIInChI=1S/C13H14F2N4/c1-19-8-17-18-11(19)13(14,15)12(5-6-12)9-3-2-4-10(16)7-9/h2-4,7-8H,5-6,16H2,1H3
InChIKeyXMVPNOGMJGURQM-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline
CID 53399140
3-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 75427169
3-(2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)aniline
CID 80503694
4-[1-(difluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 104181394
3-(4-ethyl-4H-1,2,4-triazol-3-yl)aniline
CID 28819458
2-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
CID 39869750
3-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 62695487
4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline dihydrochloride
CID 138040830
3-propyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 56709330
4-(4-Tert-butylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 20322690

Frequently Asked Questions

What is the IUPAC name of 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
The IUPAC name of 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline (CID 139350066) is 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline.
What is the SMILES notation for 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
The canonical SMILES for 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline is Cn1cnnc1C(F)(F)C1(c2cccc(N)c2)CC1.
What is the InChIKey of 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
The InChIKey is XMVPNOGMJGURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4/c1-19-8-17-18-11(19)13(14,15)12(5-6-12)9-3-2-4-10(16)7-9/h2-4,7-8H,5-6,16H2,1H3.
What are the key properties of 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline has a molecular weight of 264.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline is sourced from PubChem (CID 139350066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).