3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C17H17ClFN5O2S — CID 85469889

IUPAC3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C17H17ClFN5O2S/c1-9(2)27(25,26)12-5-3-10(4-6-12)15-13(18)7-11(8-14(15)19)21-17-22-16(20)23-24-17/h3-9H,1-2H3,(H4,20,21,22,23,24)
InChIKeyVZDCGNKJFCMJEU-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.77
Rot. Bonds5

About 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469889) has the molecular formula C17H17ClFN5O2S and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469889
Molecular FormulaC17H17ClFN5O2S
Molecular Weight409.87 g/mol
Exact Mass409.08
IUPAC Name3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C17H17ClFN5O2S/c1-9(2)27(25,26)12-5-3-10(4-6-12)15-13(18)7-11(8-14(15)19)21-17-22-16(20)23-24-17/h3-9H,1-2H3,(H4,20,21,22,23,24)
InChIKeyVZDCGNKJFCMJEU-UHFFFAOYSA-N
XLogP3.77
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469889) is 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VZDCGNKJFCMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2S/c1-9(2)27(25,26)12-5-3-10(4-6-12)15-13(18)7-11(8-14(15)19)21-17-22-16(20)23-24-17/h3-9H,1-2H3,(H4,20,21,22,23,24).
What are the key properties of 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 409.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-5-fluoro-4-(4-propan-2-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).