methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate

C9H15N5O3 — CID 20501575

IUPACmethyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nncn1CCNC(=O)N(C)C
InChIInChI=1S/C9H15N5O3/c1-13(2)9(16)10-4-5-14-6-11-12-7(14)8(15)17-3/h6H,4-5H2,1-3H3,(H,10,16)
InChIKeyGTVOCLOKAXUEKR-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.66
Rot. Bonds4

About methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate

methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 20501575) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID20501575
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Namemethyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nncn1CCNC(=O)N(C)C
InChIInChI=1S/C9H15N5O3/c1-13(2)9(16)10-4-5-14-6-11-12-7(14)8(15)17-3/h6H,4-5H2,1-3H3,(H,10,16)
InChIKeyGTVOCLOKAXUEKR-UHFFFAOYSA-N
XLogP-0.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate (CID 20501575) is methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nncn1CCNC(=O)N(C)C.
What is the InChIKey of methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is GTVOCLOKAXUEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-13(2)9(16)10-4-5-14-6-11-12-7(14)8(15)17-3/h6H,4-5H2,1-3H3,(H,10,16).
What are the key properties of methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 241.25 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 20501575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).