1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide

C11H20N4O4 — CID 175839202

IUPAC1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCO)c1ncn(CCCCCC(O)O)n1
InChIInChI=1S/C11H20N4O4/c16-7-5-12-11(19)10-13-8-15(14-10)6-3-1-2-4-9(17)18/h8-9,16-18H,1-7H2,(H,12,19)
InChIKeyJPBIIOXLUGCBQN-UHFFFAOYSA-N
MW272.31 g/mol
LogP-1.13
Rot. Bonds9

About 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide

1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 175839202) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide
PubChem CID175839202
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCO)c1ncn(CCCCCC(O)O)n1
InChIInChI=1S/C11H20N4O4/c16-7-5-12-11(19)10-13-8-15(14-10)6-3-1-2-4-9(17)18/h8-9,16-18H,1-7H2,(H,12,19)
InChIKeyJPBIIOXLUGCBQN-UHFFFAOYSA-N
XLogP-1.13
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide (CID 175839202) is 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide is O=C(NCCO)c1ncn(CCCCCC(O)O)n1.
What is the InChIKey of 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JPBIIOXLUGCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c16-7-5-12-11(19)10-13-8-15(14-10)6-3-1-2-4-9(17)18/h8-9,16-18H,1-7H2,(H,12,19).
What are the key properties of 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide?
1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 272.31 g/mol, XLogP of -1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175839202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).