4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

C9H10N4OS — CID 713131

IUPAC4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c([C@H](O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)7(14)6-4-2-1-3-5-6/h1-5,7,14H,10H2,(H,12,15)/t7-/m1/s1
InChIKeyXHCVHSNPTGGXAP-SSDOTTSWSA-N
MW222.27 g/mol
LogP0.74
Rot. Bonds2

About 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 713131) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID713131
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c([C@H](O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)7(14)6-4-2-1-3-5-6/h1-5,7,14H,10H2,(H,12,15)/t7-/m1/s1
InChIKeyXHCVHSNPTGGXAP-SSDOTTSWSA-N
XLogP0.74
TPSA79.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 713131) is 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is Nn1c([C@H](O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XHCVHSNPTGGXAP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)7(14)6-4-2-1-3-5-6/h1-5,7,14H,10H2,(H,12,15)/t7-/m1/s1.
What are the key properties of 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).