3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid

C14H16N6O3S3 — CID 118413483

IUPAC3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid
SMILESN#CSCC(COCc1cn(CCC(=O)O)nn1)(CSC#N)CSC#N
InChIInChI=1S/C14H16N6O3S3/c15-9-24-6-14(7-25-10-16,8-26-11-17)5-23-4-12-3-20(19-18-12)2-1-13(21)22/h3H,1-2,4-8H2,(H,21,22)
InChIKeyXYOCFGJTAOUSET-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.90
Rot. Bonds13

About 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid

3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid (PubChem CID 118413483) has the molecular formula C14H16N6O3S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid
PubChem CID118413483
Molecular FormulaC14H16N6O3S3
Molecular Weight412.52 g/mol
Exact Mass412.04
IUPAC Name3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid
SMILESN#CSCC(COCc1cn(CCC(=O)O)nn1)(CSC#N)CSC#N
InChIInChI=1S/C14H16N6O3S3/c15-9-24-6-14(7-25-10-16,8-26-11-17)5-23-4-12-3-20(19-18-12)2-1-13(21)22/h3H,1-2,4-8H2,(H,21,22)
InChIKeyXYOCFGJTAOUSET-UHFFFAOYSA-N
XLogP1.90
TPSA148.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid (CID 118413483) is 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid is N#CSCC(COCc1cn(CCC(=O)O)nn1)(CSC#N)CSC#N.
What is the InChIKey of 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid?
The InChIKey is XYOCFGJTAOUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S3/c15-9-24-6-14(7-25-10-16,8-26-11-17)5-23-4-12-3-20(19-18-12)2-1-13(21)22/h3H,1-2,4-8H2,(H,21,22).
What are the key properties of 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid?
3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid has a molecular weight of 412.52 g/mol, XLogP of 1.90, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 118413483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).