3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine

C12H14Cl2N6O3S — CID 86707659

IUPAC3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(S(=O)(=O)N3CCOCC3)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H14Cl2N6O3S/c13-8-5-7(16-12-17-11(15)18-19-12)6-9(14)10(8)24(21,22)20-1-3-23-4-2-20/h5-6H,1-4H2,(H4,15,16,17,18,19)
InChIKeyVSESXTJZECWING-UHFFFAOYSA-N
MW393.26 g/mol
LogP1.46
Rot. Bonds4

About 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 86707659) has the molecular formula C12H14Cl2N6O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID86707659
Molecular FormulaC12H14Cl2N6O3S
Molecular Weight393.26 g/mol
Exact Mass392.02
IUPAC Name3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(S(=O)(=O)N3CCOCC3)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H14Cl2N6O3S/c13-8-5-7(16-12-17-11(15)18-19-12)6-9(14)10(8)24(21,22)20-1-3-23-4-2-20/h5-6H,1-4H2,(H4,15,16,17,18,19)
InChIKeyVSESXTJZECWING-UHFFFAOYSA-N
XLogP1.46
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 86707659) is 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(S(=O)(=O)N3CCOCC3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VSESXTJZECWING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N6O3S/c13-8-5-7(16-12-17-11(15)18-19-12)6-9(14)10(8)24(21,22)20-1-3-23-4-2-20/h5-6H,1-4H2,(H4,15,16,17,18,19).
What are the key properties of 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 393.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 86707659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).