5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine

C9H7Cl2N3OS — CID 811169

IUPAC5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C9H7Cl2N3OS/c10-5-1-2-7(6(11)3-5)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14)
InChIKeyGTSLKQLOFRYRTJ-UHFFFAOYSA-N
MW276.15 g/mol
LogP3.01
Rot. Bonds3

About 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 811169) has the molecular formula C9H7Cl2N3OS and a molecular weight of 276.15 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID811169
Molecular FormulaC9H7Cl2N3OS
Molecular Weight276.15 g/mol
Exact Mass274.97
IUPAC Name5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C9H7Cl2N3OS/c10-5-1-2-7(6(11)3-5)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14)
InChIKeyGTSLKQLOFRYRTJ-UHFFFAOYSA-N
XLogP3.01
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 811169) is 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is GTSLKQLOFRYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3OS/c10-5-1-2-7(6(11)3-5)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14).
What are the key properties of 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 276.15 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 811169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).