1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide

C8H14N4O4 — CID 580621

IUPAC1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(O)C(CO)OCn1cnc(C(N)=O)n1
InChIInChI=1S/C8H14N4O4/c1-5(14)6(2-13)16-4-12-3-10-8(11-12)7(9)15/h3,5-6,13-14H,2,4H2,1H3,(H2,9,15)
InChIKeyXDMYEOXJCIWAAV-UHFFFAOYSA-N
MW230.22 g/mol
LogP-1.91
Rot. Bonds6

About 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide

1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 580621) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide
PubChem CID580621
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(O)C(CO)OCn1cnc(C(N)=O)n1
InChIInChI=1S/C8H14N4O4/c1-5(14)6(2-13)16-4-12-3-10-8(11-12)7(9)15/h3,5-6,13-14H,2,4H2,1H3,(H2,9,15)
InChIKeyXDMYEOXJCIWAAV-UHFFFAOYSA-N
XLogP-1.91
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide (CID 580621) is 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide is CC(O)C(CO)OCn1cnc(C(N)=O)n1.
What is the InChIKey of 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XDMYEOXJCIWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-5(14)6(2-13)16-4-12-3-10-8(11-12)7(9)15/h3,5-6,13-14H,2,4H2,1H3,(H2,9,15).
What are the key properties of 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide?
1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 230.22 g/mol, XLogP of -1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).