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

C9H14N4O4 — CID 90665271

IUPAC1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2C[C@@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C9H14N4O4/c10-8(17)9-11-3-13(12-9)5-1-4(2-14)6(15)7(5)16/h3-7,14-16H,1-2H2,(H2,10,17)/t4-,5-,6-,7+/m0/s1
InChIKeyPKSOPVRXFYTKEO-ZTYPAOSTSA-N
MW242.24 g/mol
LogP-2.35
Rot. Bonds3

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

1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide (PubChem CID 90665271) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
PubChem CID90665271
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2C[C@@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C9H14N4O4/c10-8(17)9-11-3-13(12-9)5-1-4(2-14)6(15)7(5)16/h3-7,14-16H,1-2H2,(H2,10,17)/t4-,5-,6-,7+/m0/s1
InChIKeyPKSOPVRXFYTKEO-ZTYPAOSTSA-N
XLogP-2.35
TPSA134.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide (CID 90665271) is 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@H]2C[C@@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is PKSOPVRXFYTKEO-ZTYPAOSTSA-N. The full InChI is InChI=1S/C9H14N4O4/c10-8(17)9-11-3-13(12-9)5-1-4(2-14)6(15)7(5)16/h3-7,14-16H,1-2H2,(H2,10,17)/t4-,5-,6-,7+/m0/s1.
What are the key properties of 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide?
1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 242.24 g/mol, XLogP of -2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90665271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).