5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide

C9H13BrN4O4 — CID 71090846

IUPAC5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(Br)n([C@@H]2C[C@H](CO)C(O)C2O)n1
InChIInChI=1S/C9H13BrN4O4/c10-9-12-8(7(11)18)13-14(9)4-1-3(2-15)5(16)6(4)17/h3-6,15-17H,1-2H2,(H2,11,18)/t3-,4-,5?,6?/m1/s1
InChIKeySINQYHFJIYHTLI-GQNXIQCSSA-N
MW321.13 g/mol
LogP-1.59
Rot. Bonds3

About 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide

5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide (PubChem CID 71090846) has the molecular formula C9H13BrN4O4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
PubChem CID71090846
Molecular FormulaC9H13BrN4O4
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(Br)n([C@@H]2C[C@H](CO)C(O)C2O)n1
InChIInChI=1S/C9H13BrN4O4/c10-9-12-8(7(11)18)13-14(9)4-1-3(2-15)5(16)6(4)17/h3-6,15-17H,1-2H2,(H2,11,18)/t3-,4-,5?,6?/m1/s1
InChIKeySINQYHFJIYHTLI-GQNXIQCSSA-N
XLogP-1.59
TPSA134.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide (CID 71090846) is 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(Br)n([C@@H]2C[C@H](CO)C(O)C2O)n1.
What is the InChIKey of 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SINQYHFJIYHTLI-GQNXIQCSSA-N. The full InChI is InChI=1S/C9H13BrN4O4/c10-9-12-8(7(11)18)13-14(9)4-1-3(2-15)5(16)6(4)17/h3-6,15-17H,1-2H2,(H2,11,18)/t3-,4-,5?,6?/m1/s1.
What are the key properties of 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 321.13 g/mol, XLogP of -1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71090846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).