(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate

C12H16Cl2N4O4 — CID 123639133

IUPAC(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate
SMILESCC(=O)N(OC(=O)CCCn1nnc(CCl)c1CCl)C(C)=O
InChIInChI=1S/C12H16Cl2N4O4/c1-8(19)18(9(2)20)22-12(21)4-3-5-17-11(7-14)10(6-13)15-16-17/h3-7H2,1-2H3
InChIKeyPXBHUMWVWMSYAM-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.39
Rot. Bonds6

About (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate

(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate (PubChem CID 123639133) has the molecular formula C12H16Cl2N4O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate.

Molecular Properties

Compound Name(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate
PubChem CID123639133
Molecular FormulaC12H16Cl2N4O4
Molecular Weight351.19 g/mol
Exact Mass350.05
IUPAC Name(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate
SMILESCC(=O)N(OC(=O)CCCn1nnc(CCl)c1CCl)C(C)=O
InChIInChI=1S/C12H16Cl2N4O4/c1-8(19)18(9(2)20)22-12(21)4-3-5-17-11(7-14)10(6-13)15-16-17/h3-7H2,1-2H3
InChIKeyPXBHUMWVWMSYAM-UHFFFAOYSA-N
XLogP1.39
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid
CID 126666316
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643148
ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
CID 162378847
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 103121487
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788
(5-butyl-1-pentyltriazol-4-yl)methanamine
CID 82205828

Frequently Asked Questions

What is the IUPAC name of (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate?
The IUPAC name of (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate (CID 123639133) is (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate.
What is the SMILES notation for (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate?
The canonical SMILES for (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate is CC(=O)N(OC(=O)CCCn1nnc(CCl)c1CCl)C(C)=O.
What is the InChIKey of (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate?
The InChIKey is PXBHUMWVWMSYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O4/c1-8(19)18(9(2)20)22-12(21)4-3-5-17-11(7-14)10(6-13)15-16-17/h3-7H2,1-2H3.
What are the key properties of (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate?
(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate has a molecular weight of 351.19 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate is sourced from PubChem (CID 123639133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).