N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline

C19H21FN4 — CID 43840047

IUPACN-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H21FN4/c1-19(2,3)14-6-4-13(5-7-14)18-22-17(23-24-18)12-21-16-10-8-15(20)9-11-16/h4-11,21H,12H2,1-3H3,(H,22,23,24)
InChIKeyVZHQWYVQDPXFTB-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.52
Rot. Bonds4

About N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline

N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline (PubChem CID 43840047) has the molecular formula C19H21FN4 and a molecular weight of 324.40 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
PubChem CID43840047
Molecular FormulaC19H21FN4
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC NameN-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H21FN4/c1-19(2,3)14-6-4-13(5-7-14)18-22-17(23-24-18)12-21-16-10-8-15(20)9-11-16/h4-11,21H,12H2,1-3H3,(H,22,23,24)
InChIKeyVZHQWYVQDPXFTB-UHFFFAOYSA-N
XLogP4.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline (CID 43840047) is N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline is CC(C)(C)c1ccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline?
The InChIKey is VZHQWYVQDPXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4/c1-19(2,3)14-6-4-13(5-7-14)18-22-17(23-24-18)12-21-16-10-8-15(20)9-11-16/h4-11,21H,12H2,1-3H3,(H,22,23,24).
What are the key properties of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline?
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline has a molecular weight of 324.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 43840047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).