methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate

C8H12N4O3 — CID 171979252

IUPACmethyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate
SMILESCOC(=O)CCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c1-15-7(14)4-2-3-6(13)11-8-9-5-10-12-8/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyCTDPRCQKBAQSFZ-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.09
Rot. Bonds5

About methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate

methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate (PubChem CID 171979252) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate
PubChem CID171979252
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Namemethyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate
SMILESCOC(=O)CCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c1-15-7(14)4-2-3-6(13)11-8-9-5-10-12-8/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyCTDPRCQKBAQSFZ-UHFFFAOYSA-N
XLogP0.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate?
The IUPAC name of methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate (CID 171979252) is methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate.
What is the SMILES notation for methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate?
The canonical SMILES for methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate is COC(=O)CCCC(=O)Nc1ncn[nH]1.
What is the InChIKey of methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate?
The InChIKey is CTDPRCQKBAQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-15-7(14)4-2-3-6(13)11-8-9-5-10-12-8/h5H,2-4H2,1H3,(H2,9,10,11,12,13).
What are the key properties of methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate?
methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate has a molecular weight of 212.21 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoate is sourced from PubChem (CID 171979252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).