ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate

C13H17N5O2 — CID 121348304

IUPACethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
SMILESCCOC(=O)C(C)(c1cn(C(C)C)nn1)C(C#N)C#N
InChIInChI=1S/C13H17N5O2/c1-5-20-12(19)13(4,10(6-14)7-15)11-8-18(9(2)3)17-16-11/h8-10H,5H2,1-4H3
InChIKeyALVUJUMQCHTUSB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.34
Rot. Bonds5

About ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate

ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate (PubChem CID 121348304) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
PubChem CID121348304
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nameethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
SMILESCCOC(=O)C(C)(c1cn(C(C)C)nn1)C(C#N)C#N
InChIInChI=1S/C13H17N5O2/c1-5-20-12(19)13(4,10(6-14)7-15)11-8-18(9(2)3)17-16-11/h8-10H,5H2,1-4H3
InChIKeyALVUJUMQCHTUSB-UHFFFAOYSA-N
XLogP1.34
TPSA104.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Methyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)butanoic acid
CID 126985552
Ethyl 2-[1-[2-[1-[(2,2-difluorocyclopropylidene)methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate
CID 178018789
Ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
CID 129242981
Ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
CID 140718466
Ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
CID 140793114
Methyl 3-methyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)butanoate
CID 142572729
Ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate
CID 164942252
Ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate
CID 178018988
1-(1-Propan-2-yltriazol-4-yl)cyclopropane-1-carboxylic acid
CID 84773450
2-(1-Propan-2-yltriazol-4-yl)butanoic acid
CID 84774345
2-(1-Ethyltriazol-4-yl)-3-methylbutanoic acid
CID 84774348
3-Methyl-2-(1-propan-2-yltriazol-4-yl)butanoic acid
CID 84781772

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
The IUPAC name of ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate (CID 121348304) is ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
The canonical SMILES for ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate is CCOC(=O)C(C)(c1cn(C(C)C)nn1)C(C#N)C#N.
What is the InChIKey of ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
The InChIKey is ALVUJUMQCHTUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-5-20-12(19)13(4,10(6-14)7-15)11-8-18(9(2)3)17-16-11/h8-10H,5H2,1-4H3.
What are the key properties of ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate has a molecular weight of 275.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate is sourced from PubChem (CID 121348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).