methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate

C14H24N4O3 — CID 103113651

IUPACmethyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1C(C)C(=O)N(CC)CC
InChIInChI=1S/C14H24N4O3/c1-6-9-11-12(14(20)21-5)15-16-18(11)10(4)13(19)17(7-2)8-3/h10H,6-9H2,1-5H3
InChIKeyZGFZLLVYNMNKHW-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.45
Rot. Bonds7

About methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate

methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate (PubChem CID 103113651) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate
PubChem CID103113651
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Namemethyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1C(C)C(=O)N(CC)CC
InChIInChI=1S/C14H24N4O3/c1-6-9-11-12(14(20)21-5)15-16-18(11)10(4)13(19)17(7-2)8-3/h10H,6-9H2,1-5H3
InChIKeyZGFZLLVYNMNKHW-UHFFFAOYSA-N
XLogP1.45
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate (CID 103113651) is methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1C(C)C(=O)N(CC)CC.
What is the InChIKey of methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate?
The InChIKey is ZGFZLLVYNMNKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-6-9-11-12(14(20)21-5)15-16-18(11)10(4)13(19)17(7-2)8-3/h10H,6-9H2,1-5H3.
What are the key properties of methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate?
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).