2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

C20H25N5O — CID 157019331

IUPAC2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2ccn(C(C)(C)C)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H25N5O/c1-20(2,3)24-11-10-16(14-24)19-22-17(12-18(26)21-4)23-25(19)13-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,21,26)
InChIKeyBCZUPKKAIDWOQX-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.84
Rot. Bonds5

About 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 157019331) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID157019331
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2ccn(C(C)(C)C)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H25N5O/c1-20(2,3)24-11-10-16(14-24)19-22-17(12-18(26)21-4)23-25(19)13-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,21,26)
InChIKeyBCZUPKKAIDWOQX-UHFFFAOYSA-N
XLogP2.84
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid
CID 54775576
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155504579
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
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CID 154920139
N-(2-benzyl-5-methylpyrazol-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 35537538
2-[1-ethyl-5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1,2,4-triazol-3-yl]-N-methylacetamide
CID 154569134
1-(1-benzyl-5-methylpyrazol-3-yl)ethanone
CID 91343966
N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 44612573
[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 70251850
N-methyl-2-[1-(2-methylphenyl)-5-[3-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4-triazol-3-yl]acetamide
CID 146038056
2-[1-benzyl-5-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)-1,2,4-triazol-3-yl]acetamide
CID 146046708

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 157019331) is 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(-c2ccn(C(C)(C)C)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is BCZUPKKAIDWOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-20(2,3)24-11-10-16(14-24)19-22-17(12-18(26)21-4)23-25(19)13-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,21,26).
What are the key properties of 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 351.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 157019331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).