3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid

C10H9N5O2S — CID 3499643

IUPAC3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(NC(=S)Nc2ccccc2)n[nH]1
InChIInChI=1S/C10H9N5O2S/c16-8(17)7-12-9(15-14-7)13-10(18)11-6-4-2-1-3-5-6/h1-5H,(H,16,17)(H3,11,12,13,14,15,18)
InChIKeyWFWIKOFOIFYHNK-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.31
Rot. Bonds3

About 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid

3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 3499643) has the molecular formula C10H9N5O2S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID3499643
Molecular FormulaC10H9N5O2S
Molecular Weight263.28 g/mol
Exact Mass263.05
IUPAC Name3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(NC(=S)Nc2ccccc2)n[nH]1
InChIInChI=1S/C10H9N5O2S/c16-8(17)7-12-9(15-14-7)13-10(18)11-6-4-2-1-3-5-6/h1-5H,(H,16,17)(H3,11,12,13,14,15,18)
InChIKeyWFWIKOFOIFYHNK-UHFFFAOYSA-N
XLogP1.31
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid (CID 3499643) is 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1nc(NC(=S)Nc2ccccc2)n[nH]1.
What is the InChIKey of 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is WFWIKOFOIFYHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2S/c16-8(17)7-12-9(15-14-7)13-10(18)11-6-4-2-1-3-5-6/h1-5H,(H,16,17)(H3,11,12,13,14,15,18).
What are the key properties of 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid?
3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 3499643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).