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

C13H15FN4 — CID 155190676

IUPAC3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
SMILESCn1cnnc1[C@@H](F)C1(c2cccc(N)c2)CC1
InChIInChI=1S/C13H15FN4/c1-18-8-16-17-12(18)11(14)13(5-6-13)9-3-2-4-10(15)7-9/h2-4,7-8,11H,5-6,15H2,1H3/t11-/m1/s1
InChIKeyUDQFZQUUGDLACJ-LLVKDONJSA-N
MW246.29 g/mol
LogP2.14
Rot. Bonds3

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

3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline (PubChem CID 155190676) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline.

Molecular Properties

Compound Name3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
PubChem CID155190676
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
SMILESCn1cnnc1[C@@H](F)C1(c2cccc(N)c2)CC1
InChIInChI=1S/C13H15FN4/c1-18-8-16-17-12(18)11(14)13(5-6-13)9-3-2-4-10(15)7-9/h2-4,7-8,11H,5-6,15H2,1H3/t11-/m1/s1
InChIKeyUDQFZQUUGDLACJ-LLVKDONJSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.14
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

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
4-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 75466424
3-(2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)aniline
CID 80503694
4''-fluoro-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propyl]-[1,1''-biphenyl]-2-amine
CID 135347350
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
2-(4-ethyl-4H-1,2,4-triazol-3-yl)aniline
CID 39869961
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
The IUPAC name of 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline (CID 155190676) is 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline.
What is the SMILES notation for 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
The canonical SMILES for 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline is Cn1cnnc1[C@@H](F)C1(c2cccc(N)c2)CC1.
What is the InChIKey of 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
The InChIKey is UDQFZQUUGDLACJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15FN4/c1-18-8-16-17-12(18)11(14)13(5-6-13)9-3-2-4-10(15)7-9/h2-4,7-8,11H,5-6,15H2,1H3/t11-/m1/s1.
What are the key properties of 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline?
3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline has a molecular weight of 246.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline is sourced from PubChem (CID 155190676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).