1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid

C7H5N7O3S — CID 17085408

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid
SMILESN#CSCc1c(C(=O)O)nnn1-c1nonc1N
InChIInChI=1S/C7H5N7O3S/c8-2-18-1-3-4(7(15)16)10-13-14(3)6-5(9)11-17-12-6/h1H2,(H2,9,11)(H,15,16)
InChIKeyXQHATPQVLRXRDM-UHFFFAOYSA-N
MW267.23 g/mol
LogP-0.36
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid (PubChem CID 17085408) has the molecular formula C7H5N7O3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid
PubChem CID17085408
Molecular FormulaC7H5N7O3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid
SMILESN#CSCc1c(C(=O)O)nnn1-c1nonc1N
InChIInChI=1S/C7H5N7O3S/c8-2-18-1-3-4(7(15)16)10-13-14(3)6-5(9)11-17-12-6/h1H2,(H2,9,11)(H,15,16)
InChIKeyXQHATPQVLRXRDM-UHFFFAOYSA-N
XLogP-0.36
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid (CID 17085408) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid is N#CSCc1c(C(=O)O)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid?
The InChIKey is XQHATPQVLRXRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N7O3S/c8-2-18-1-3-4(7(15)16)10-13-14(3)6-5(9)11-17-12-6/h1H2,(H2,9,11)(H,15,16).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(thiocyanatomethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 17085408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).