4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole

C20H21N5O — CID 138620924

IUPAC4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole
SMILESCOc1cc(N2C=NN(C(C)c3ccccc3)C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H21N5O/c1-15(16-6-4-3-5-7-16)25-14-24(13-23-25)18-8-9-19(20(10-18)26-2)17-11-21-22-12-17/h3-13,15H,14H2,1-2H3,(H,21,22)
InChIKeyNFLUHPWGPBXLEK-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.87
Rot. Bonds5

About 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole

4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole (PubChem CID 138620924) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole
PubChem CID138620924
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole
SMILESCOc1cc(N2C=NN(C(C)c3ccccc3)C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H21N5O/c1-15(16-6-4-3-5-7-16)25-14-24(13-23-25)18-8-9-19(20(10-18)26-2)17-11-21-22-12-17/h3-13,15H,14H2,1-2H3,(H,21,22)
InChIKeyNFLUHPWGPBXLEK-UHFFFAOYSA-N
XLogP3.87
TPSA56.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole (CID 138620924) is 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole is COc1cc(N2C=NN(C(C)c3ccccc3)C2)ccc1-c1cn[nH]c1.
What is the InChIKey of 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole?
The InChIKey is NFLUHPWGPBXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-15(16-6-4-3-5-7-16)25-14-24(13-23-25)18-8-9-19(20(10-18)26-2)17-11-21-22-12-17/h3-13,15H,14H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole?
4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole has a molecular weight of 347.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 138620924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).