N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline

C19H17FN6 — CID 75496081

IUPACN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cccc(NCc2cn[nH]c2-c2ccccc2F)c1
InChIInChI=1S/C19H17FN6/c1-26-12-23-25-19(26)13-5-4-6-15(9-13)21-10-14-11-22-24-18(14)16-7-2-3-8-17(16)20/h2-9,11-12,21H,10H2,1H3,(H,22,24)
InChIKeyCIWAGFIMZDLVHU-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.62
Rot. Bonds5

About N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline

N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 75496081) has the molecular formula C19H17FN6 and a molecular weight of 348.39 g/mol. Its IUPAC name is N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID75496081
Molecular FormulaC19H17FN6
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC NameN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cccc(NCc2cn[nH]c2-c2ccccc2F)c1
InChIInChI=1S/C19H17FN6/c1-26-12-23-25-19(26)13-5-4-6-15(9-13)21-10-14-11-22-24-18(14)16-7-2-3-8-17(16)20/h2-9,11-12,21H,10H2,1H3,(H,22,24)
InChIKeyCIWAGFIMZDLVHU-UHFFFAOYSA-N
XLogP3.62
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 75496081) is N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1cccc(NCc2cn[nH]c2-c2ccccc2F)c1.
What is the InChIKey of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is CIWAGFIMZDLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6/c1-26-12-23-25-19(26)13-5-4-6-15(9-13)21-10-14-11-22-24-18(14)16-7-2-3-8-17(16)20/h2-9,11-12,21H,10H2,1H3,(H,22,24).
What are the key properties of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 348.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 75496081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).