3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline

C13H12FN5 — CID 55060265

IUPAC3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCc2ccc[nH]2)ccc1-n1cncn1
InChIInChI=1S/C13H12FN5/c14-12-6-10(17-7-11-2-1-5-16-11)3-4-13(12)19-9-15-8-18-19/h1-6,8-9,16-17H,7H2
InChIKeyRAELAAVMYXLKCQ-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.35
Rot. Bonds4

About 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 55060265) has the molecular formula C13H12FN5 and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID55060265
Molecular FormulaC13H12FN5
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC Name3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCc2ccc[nH]2)ccc1-n1cncn1
InChIInChI=1S/C13H12FN5/c14-12-6-10(17-7-11-2-1-5-16-11)3-4-13(12)19-9-15-8-18-19/h1-6,8-9,16-17H,7H2
InChIKeyRAELAAVMYXLKCQ-UHFFFAOYSA-N
XLogP2.35
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327524
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102834651
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline (CID 55060265) is 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline is Fc1cc(NCc2ccc[nH]2)ccc1-n1cncn1.
What is the InChIKey of 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is RAELAAVMYXLKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5/c14-12-6-10(17-7-11-2-1-5-16-11)3-4-13(12)19-9-15-8-18-19/h1-6,8-9,16-17H,7H2.
What are the key properties of 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 257.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 55060265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).