methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate

C9H11N5O3 — CID 65441440

IUPACmethyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(Cn1cnc(C#N)n1)NC(C)=O
InChIInChI=1S/C9H11N5O3/c1-6(15)12-7(9(16)17-2)4-14-5-11-8(3-10)13-14/h5,7H,4H2,1-2H3,(H,12,15)
InChIKeySEAWTQYGMIYBNS-UHFFFAOYSA-N
MW237.22 g/mol
LogP-1.17
Rot. Bonds4

About methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate

methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate (PubChem CID 65441440) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate
PubChem CID65441440
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Namemethyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(Cn1cnc(C#N)n1)NC(C)=O
InChIInChI=1S/C9H11N5O3/c1-6(15)12-7(9(16)17-2)4-14-5-11-8(3-10)13-14/h5,7H,4H2,1-2H3,(H,12,15)
InChIKeySEAWTQYGMIYBNS-UHFFFAOYSA-N
XLogP-1.17
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-acetamido-3-(3-methylpyrazol-1-yl)propanoate
CID 65442631
1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile
CID 63930681
methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate
CID 114650527
methyl 2-acetamido-3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 65442025
methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate
CID 112752300
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
CID 161036699
methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
CID 118001317
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
CID 77100963

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate (CID 65441440) is methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate is COC(=O)C(Cn1cnc(C#N)n1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate?
The InChIKey is SEAWTQYGMIYBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-6(15)12-7(9(16)17-2)4-14-5-11-8(3-10)13-14/h5,7H,4H2,1-2H3,(H,12,15).
What are the key properties of methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate?
methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate has a molecular weight of 237.22 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-cyano-1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 65441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).