3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate

C12H14ClN5O2S — CID 139069450

IUPAC3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate
SMILESN#CCCn1nc(COc2ccc(Cl)cc2)n(N)c1=S.O
InChIInChI=1S/C12H12ClN5OS.H2O/c13-9-2-4-10(5-3-9)19-8-11-16-17(7-1-6-14)12(20)18(11)15;/h2-5H,1,7-8,15H2;1H2
InChIKeyIWAYEHQZFFYBPJ-UHFFFAOYSA-N
MW327.80 g/mol
LogP1.45
Rot. Bonds5

About 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate

3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate (PubChem CID 139069450) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate.

Molecular Properties

Compound Name3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate
PubChem CID139069450
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate
SMILESN#CCCn1nc(COc2ccc(Cl)cc2)n(N)c1=S.O
InChIInChI=1S/C12H12ClN5OS.H2O/c13-9-2-4-10(5-3-9)19-8-11-16-17(7-1-6-14)12(20)18(11)15;/h2-5H,1,7-8,15H2;1H2
InChIKeyIWAYEHQZFFYBPJ-UHFFFAOYSA-N
XLogP1.45
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate?
The IUPAC name of 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate (CID 139069450) is 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate.
What is the SMILES notation for 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate?
The canonical SMILES for 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate is N#CCCn1nc(COc2ccc(Cl)cc2)n(N)c1=S.O.
What is the InChIKey of 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate?
The InChIKey is IWAYEHQZFFYBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS.H2O/c13-9-2-4-10(5-3-9)19-8-11-16-17(7-1-6-14)12(20)18(11)15;/h2-5H,1,7-8,15H2;1H2.
What are the key properties of 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate?
3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate has a molecular weight of 327.80 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile;hydrate is sourced from PubChem (CID 139069450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).