methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate

C7H11N3O4 — CID 171894981

IUPACmethyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ncn[nH]1
InChIInChI=1S/C7H11N3O4/c1-14-5(12)2-4(11)6(13)7-8-3-9-10-7/h3-4,6,11,13H,2H2,1H3,(H,8,9,10)
InChIKeyBSWMBULQJDSCNW-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.24
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate

methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate (PubChem CID 171894981) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
PubChem CID171894981
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Namemethyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ncn[nH]1
InChIInChI=1S/C7H11N3O4/c1-14-5(12)2-4(11)6(13)7-8-3-9-10-7/h3-4,6,11,13H,2H2,1H3,(H,8,9,10)
InChIKeyBSWMBULQJDSCNW-UHFFFAOYSA-N
XLogP-1.24
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propanoate
CID 171863476
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54104508
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
CID 171894979
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
CID 171894999
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
CID 171895787

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate (CID 171894981) is methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate is COC(=O)CC(O)C(O)c1ncn[nH]1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate?
The InChIKey is BSWMBULQJDSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-14-5(12)2-4(11)6(13)7-8-3-9-10-7/h3-4,6,11,13H,2H2,1H3,(H,8,9,10).
What are the key properties of methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate?
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate has a molecular weight of 201.18 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate is sourced from PubChem (CID 171894981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).