3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole

C18H23N5 — CID 50967145

IUPAC3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCCn1nc(C(C)C)cc1-c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H23N5/c1-4-23-16(12-15(22-23)13(2)3)18-19-17(20-21-18)11-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,19,20,21)
InChIKeyXXLPOPDNGWDGTA-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.60
Rot. Bonds6

About 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole

3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50967145) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID50967145
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCCn1nc(C(C)C)cc1-c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H23N5/c1-4-23-16(12-15(22-23)13(2)3)18-19-17(20-21-18)11-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,19,20,21)
InChIKeyXXLPOPDNGWDGTA-UHFFFAOYSA-N
XLogP3.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9797729
5-Benzyl-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole (CID 50967145) is 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole is CCn1nc(C(C)C)cc1-c1n[nH]c(CCc2ccccc2)n1.
What is the InChIKey of 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is XXLPOPDNGWDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-4-23-16(12-15(22-23)13(2)3)18-19-17(20-21-18)11-10-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 309.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50967145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).