[1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine

C11H12Cl2N4S — CID 62054127

IUPAC[1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H12Cl2N4S/c12-8-1-2-10(13)11(5-8)18-4-3-17-7-9(6-14)15-16-17/h1-2,5,7H,3-4,6,14H2
InChIKeyLXYBFVQFDBOCLP-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.84
Rot. Bonds5

About [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine

[1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine (PubChem CID 62054127) has the molecular formula C11H12Cl2N4S and a molecular weight of 303.22 g/mol. Its IUPAC name is [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine
PubChem CID62054127
Molecular FormulaC11H12Cl2N4S
Molecular Weight303.22 g/mol
Exact Mass302.02
IUPAC Name[1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H12Cl2N4S/c12-8-1-2-10(13)11(5-8)18-4-3-17-7-9(6-14)15-16-17/h1-2,5,7H,3-4,6,14H2
InChIKeyLXYBFVQFDBOCLP-UHFFFAOYSA-N
XLogP2.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine (CID 62054127) is [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine is NCc1cn(CCSc2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
The InChIKey is LXYBFVQFDBOCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4S/c12-8-1-2-10(13)11(5-8)18-4-3-17-7-9(6-14)15-16-17/h1-2,5,7H,3-4,6,14H2.
What are the key properties of [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
[1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine has a molecular weight of 303.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62054127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).