3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C16H14Cl2FN5O2S — CID 160942842

IUPAC3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)Cc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1F
InChIInChI=1S/C16H14Cl2FN5O2S/c1-27(25,26)7-9-3-2-8(4-13(9)19)14-11(17)5-10(6-12(14)18)21-16-22-15(20)23-24-16/h2-6H,7H2,1H3,(H4,20,21,22,23,24)
InChIKeySUSSNCUUSKIJAK-UHFFFAOYSA-N
MW430.29 g/mol
LogP3.79
Rot. Bonds5

About 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 160942842) has the molecular formula C16H14Cl2FN5O2S and a molecular weight of 430.29 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID160942842
Molecular FormulaC16H14Cl2FN5O2S
Molecular Weight430.29 g/mol
Exact Mass429.02
IUPAC Name3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)Cc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1F
InChIInChI=1S/C16H14Cl2FN5O2S/c1-27(25,26)7-9-3-2-8(4-13(9)19)14-11(17)5-10(6-12(14)18)21-16-22-15(20)23-24-16/h2-6H,7H2,1H3,(H4,20,21,22,23,24)
InChIKeySUSSNCUUSKIJAK-UHFFFAOYSA-N
XLogP3.79
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 160942842) is 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is CS(=O)(=O)Cc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1F.
What is the InChIKey of 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SUSSNCUUSKIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN5O2S/c1-27(25,26)7-9-3-2-8(4-13(9)19)14-11(17)5-10(6-12(14)18)21-16-22-15(20)23-24-16/h2-6H,7H2,1H3,(H4,20,21,22,23,24).
What are the key properties of 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 430.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 160942842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).