3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline

C14H18FN5 — CID 62756508

IUPAC3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCn1cc(CNc2ccc(N3CCCC3)c(F)c2)nn1
InChIInChI=1S/C14H18FN5/c1-19-10-12(17-18-19)9-16-11-4-5-14(13(15)8-11)20-6-2-3-7-20/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyZQJWVLUIRJHWTA-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.17
Rot. Bonds4

About 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline

3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 62756508) has the molecular formula C14H18FN5 and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID62756508
Molecular FormulaC14H18FN5
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC Name3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCn1cc(CNc2ccc(N3CCCC3)c(F)c2)nn1
InChIInChI=1S/C14H18FN5/c1-19-10-12(17-18-19)9-16-11-4-5-14(13(15)8-11)20-6-2-3-7-20/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyZQJWVLUIRJHWTA-UHFFFAOYSA-N
XLogP2.17
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline (CID 62756508) is 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline is Cn1cc(CNc2ccc(N3CCCC3)c(F)c2)nn1.
What is the InChIKey of 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is ZQJWVLUIRJHWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5/c1-19-10-12(17-18-19)9-16-11-4-5-14(13(15)8-11)20-6-2-3-7-20/h4-5,8,10,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline?
3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 275.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methyltriazol-4-yl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 62756508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).