2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine

C16H14Cl2N4S — CID 16678806

IUPAC2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine
SMILESCSc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N4S/c1-23-14-8-3-2-5-11(14)9-19-16-20-10-21-22(16)13-7-4-6-12(17)15(13)18/h2-8,10H,9H2,1H3,(H,19,20,21)
InChIKeyXBVDJYWBXRWSOA-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.91
Rot. Bonds5

About 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine

2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 16678806) has the molecular formula C16H14Cl2N4S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID16678806
Molecular FormulaC16H14Cl2N4S
Molecular Weight365.29 g/mol
Exact Mass364.03
IUPAC Name2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine
SMILESCSc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N4S/c1-23-14-8-3-2-5-11(14)9-19-16-20-10-21-22(16)13-7-4-6-12(17)15(13)18/h2-8,10H,9H2,1H3,(H,19,20,21)
InChIKeyXBVDJYWBXRWSOA-UHFFFAOYSA-N
XLogP4.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine (CID 16678806) is 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine is CSc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is XBVDJYWBXRWSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4S/c1-23-14-8-3-2-5-11(14)9-19-16-20-10-21-22(16)13-7-4-6-12(17)15(13)18/h2-8,10H,9H2,1H3,(H,19,20,21).
What are the key properties of 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine?
2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 365.29 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-N-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 16678806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).