2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide

C16H18N6O — CID 72911978

IUPAC2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide
SMILESCn1cc(CCc2nc(CC(N)=O)nn2-c2ccccc2)cn1
InChIInChI=1S/C16H18N6O/c1-21-11-12(10-18-21)7-8-16-19-15(9-14(17)23)20-22(16)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H2,17,23)
InChIKeyKJIJNWHUVYOCRH-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.81
Rot. Bonds6

About 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide

2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 72911978) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide
PubChem CID72911978
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide
SMILESCn1cc(CCc2nc(CC(N)=O)nn2-c2ccccc2)cn1
InChIInChI=1S/C16H18N6O/c1-21-11-12(10-18-21)7-8-16-19-15(9-14(17)23)20-22(16)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H2,17,23)
InChIKeyKJIJNWHUVYOCRH-UHFFFAOYSA-N
XLogP0.81
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide (CID 72911978) is 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide is Cn1cc(CCc2nc(CC(N)=O)nn2-c2ccccc2)cn1.
What is the InChIKey of 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is KJIJNWHUVYOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21-11-12(10-18-21)7-8-16-19-15(9-14(17)23)20-22(16)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H2,17,23).
What are the key properties of 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide?
2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 310.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72911978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).