5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine

C18H19ClN4O2S — CID 46507552

IUPAC5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2n[nH]nc2Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN4O2S/c1-18(2,3)12-7-9-15(10-8-12)26(24,25)17-16(21-23-22-17)20-14-6-4-5-13(19)11-14/h4-11H,1-3H3,(H2,20,21,22,23)
InChIKeyRLXDNRGZRNKMLL-UHFFFAOYSA-N
MW390.90 g/mol
LogP4.33
Rot. Bonds4

About 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine

5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine (PubChem CID 46507552) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine
PubChem CID46507552
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2n[nH]nc2Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN4O2S/c1-18(2,3)12-7-9-15(10-8-12)26(24,25)17-16(21-23-22-17)20-14-6-4-5-13(19)11-14/h4-11H,1-3H3,(H2,20,21,22,23)
InChIKeyRLXDNRGZRNKMLL-UHFFFAOYSA-N
XLogP4.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine?
The IUPAC name of 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine (CID 46507552) is 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine is CC(C)(C)c1ccc(S(=O)(=O)c2n[nH]nc2Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine?
The InChIKey is RLXDNRGZRNKMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-18(2,3)12-7-9-15(10-8-12)26(24,25)17-16(21-23-22-17)20-14-6-4-5-13(19)11-14/h4-11H,1-3H3,(H2,20,21,22,23).
What are the key properties of 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine?
5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine has a molecular weight of 390.90 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine is sourced from PubChem (CID 46507552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).