2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide

C18H22N6O — CID 72850415

IUPAC2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1cc(C)cc(-n2nc(CC(N)=O)nc2Cc2c(C)n[nH]c2C)c1
InChIInChI=1S/C18H22N6O/c1-10-5-11(2)7-14(6-10)24-18(20-17(23-24)9-16(19)25)8-15-12(3)21-22-13(15)4/h5-7H,8-9H2,1-4H3,(H2,19,25)(H,21,22)
InChIKeyVBBQOEZELAEQDX-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.84
Rot. Bonds5

About 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 72850415) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID72850415
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1cc(C)cc(-n2nc(CC(N)=O)nc2Cc2c(C)n[nH]c2C)c1
InChIInChI=1S/C18H22N6O/c1-10-5-11(2)7-14(6-10)24-18(20-17(23-24)9-16(19)25)8-15-12(3)21-22-13(15)4/h5-7H,8-9H2,1-4H3,(H2,19,25)(H,21,22)
InChIKeyVBBQOEZELAEQDX-UHFFFAOYSA-N
XLogP1.84
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 72850415) is 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1cc(C)cc(-n2nc(CC(N)=O)nc2Cc2c(C)n[nH]c2C)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is VBBQOEZELAEQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-10-5-11(2)7-14(6-10)24-18(20-17(23-24)9-16(19)25)8-15-12(3)21-22-13(15)4/h5-7H,8-9H2,1-4H3,(H2,19,25)(H,21,22).
What are the key properties of 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 338.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72850415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).