N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

C9H13N5O — CID 46696725

IUPACN-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C9H13N5O/c1-9(2,3)12-8(15)5-14-6-11-7(4-10)13-14/h6H,5H2,1-3H3,(H,12,15)
InChIKeySUWWIZPLNWBAMP-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.06
Rot. Bonds2

About N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (PubChem CID 46696725) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
PubChem CID46696725
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC NameN-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C9H13N5O/c1-9(2,3)12-8(15)5-14-6-11-7(4-10)13-14/h6H,5H2,1-3H3,(H,12,15)
InChIKeySUWWIZPLNWBAMP-UHFFFAOYSA-N
XLogP0.06
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyano-1H-1,2,4-triazol-1-yl)acetamide
CID 47003260
1-Pyrrolidin-1-ylmethyl-1H-[1,2,4]triazole-3-carboxylic acid tert-butylamide
CID 4667758
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 25961753
2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide
CID 60710127
N~2~-acetyl-N~1~-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]glycinamide
CID 118796223
N-(2-fluoroethyl)-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 88390347
N-(2-fluoroethyl)-2-methyl-1,2,4-triazole-3-carboxamide
CID 88396662
2-ethyl-N-(2-fluoroethyl)-1,2,4-triazole-3-carboxamide
CID 91600834
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 29867665
2-amino-3,3,3-trifluoro-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 105892265
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 105894328
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 113345656

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (CID 46696725) is N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is CC(C)(C)NC(=O)Cn1cnc(C#N)n1.
What is the InChIKey of N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The InChIKey is SUWWIZPLNWBAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-9(2,3)12-8(15)5-14-6-11-7(4-10)13-14/h6H,5H2,1-3H3,(H,12,15).
What are the key properties of N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide has a molecular weight of 207.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 46696725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).