3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline

C11H11FN4 — CID 62696432

IUPAC3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nncn2C2CC2)c1
InChIInChI=1S/C11H11FN4/c12-10-4-1-7(13)5-9(10)11-15-14-6-16(11)8-2-3-8/h1,4-6,8H,2-3,13H2
InChIKeyKBFJCYVAOJPZPX-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.00
Rot. Bonds2

About 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline

3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline (PubChem CID 62696432) has the molecular formula C11H11FN4 and a molecular weight of 218.24 g/mol. Its IUPAC name is 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
PubChem CID62696432
Molecular FormulaC11H11FN4
Molecular Weight218.24 g/mol
Exact Mass218.10
IUPAC Name3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nncn2C2CC2)c1
InChIInChI=1S/C11H11FN4/c12-10-4-1-7(13)5-9(10)11-15-14-6-16(11)8-2-3-8/h1,4-6,8H,2-3,13H2
InChIKeyKBFJCYVAOJPZPX-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 82773685
3-(4-ethyl-1,2,4-triazol-3-yl)-4-fluoroaniline
CID 62694280
2-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-methylaniline
CID 62694901
3-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115394081
4-(4-cyclohexyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 107209647
2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline
CID 62709909
4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62711248
3-(1-cyclooctyltetrazol-5-yl)-4-fluoroaniline
CID 61353453
3-(4-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 107995852
3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
CID 61353877
4-cyclopropyl-3-(2,4-dibromophenyl)-1,2,4-triazole
CID 107944051
4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 80716220

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
The IUPAC name of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline (CID 62696432) is 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
The canonical SMILES for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2nncn2C2CC2)c1.
What is the InChIKey of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
The InChIKey is KBFJCYVAOJPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4/c12-10-4-1-7(13)5-9(10)11-15-14-6-16(11)8-2-3-8/h1,4-6,8H,2-3,13H2.
What are the key properties of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline?
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline has a molecular weight of 218.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline is sourced from PubChem (CID 62696432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).