methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane

C14H28N4O2 — CID 144623051

IUPACmethyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane
SMILESCCC.CCCN(C)c1nc(CCC(=O)OC)n(C)n1
InChIInChI=1S/C11H20N4O2.C3H8/c1-5-8-14(2)11-12-9(15(3)13-11)6-7-10(16)17-4;1-3-2/h5-8H2,1-4H3;3H2,1-2H3
InChIKeyIPWWUNUVVSWQGP-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.18
Rot. Bonds6

About methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane

methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane (PubChem CID 144623051) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane.

Molecular Properties

Compound Namemethyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane
PubChem CID144623051
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Namemethyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane
SMILESCCC.CCCN(C)c1nc(CCC(=O)OC)n(C)n1
InChIInChI=1S/C11H20N4O2.C3H8/c1-5-8-14(2)11-12-9(15(3)13-11)6-7-10(16)17-4;1-3-2/h5-8H2,1-4H3;3H2,1-2H3
InChIKeyIPWWUNUVVSWQGP-UHFFFAOYSA-N
XLogP2.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane?
The IUPAC name of methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane (CID 144623051) is methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane.
What is the SMILES notation for methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane?
The canonical SMILES for methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane is CCC.CCCN(C)c1nc(CCC(=O)OC)n(C)n1.
What is the InChIKey of methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane?
The InChIKey is IPWWUNUVVSWQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2.C3H8/c1-5-8-14(2)11-12-9(15(3)13-11)6-7-10(16)17-4;1-3-2/h5-8H2,1-4H3;3H2,1-2H3.
What are the key properties of methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane?
methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane has a molecular weight of 284.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]propanoate;propane is sourced from PubChem (CID 144623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).