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

C12H18N6O — CID 72873850

IUPAC2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1-c1cnn(C)c1
InChIInChI=1S/C12H18N6O/c1-3-4-5-18-12(9-7-14-17(2)8-9)15-11(16-18)6-10(13)19/h7-8H,3-6H2,1-2H3,(H2,13,19)
InChIKeyFRAWTEYVUPFICA-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.51
Rot. Bonds6

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

2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 72873850) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID72873850
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1-c1cnn(C)c1
InChIInChI=1S/C12H18N6O/c1-3-4-5-18-12(9-7-14-17(2)8-9)15-11(16-18)6-10(13)19/h7-8H,3-6H2,1-2H3,(H2,13,19)
InChIKeyFRAWTEYVUPFICA-UHFFFAOYSA-N
XLogP0.51
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-butyl-5-(5-methoxy-2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]acetamide
CID 146038853
2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide
CID 146038431
2-[1-butyl-5-[(4,5-dimethylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 72896730
2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97456838
2-[5-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
CID 146037996
2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide
CID 154823431
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
2-[1-butyl-5-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 157013188
2-(1-tert-butyl-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)acetamide
CID 131951982
butyl 3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]azetidine-1-carboxylate
CID 175790335
4-(1-methylpyrazol-4-yl)but-3-enamide
CID 170797292
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide (CID 72873850) is 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide is CCCCn1nc(CC(N)=O)nc1-c1cnn(C)c1.
What is the InChIKey of 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is FRAWTEYVUPFICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-3-4-5-18-12(9-7-14-17(2)8-9)15-11(16-18)6-10(13)19/h7-8H,3-6H2,1-2H3,(H2,13,19).
What are the key properties of 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide?
2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 262.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72873850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).