4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide

C14H12Cl2N6O2S — CID 90391408

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(N)(=O)=O)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H12Cl2N6O2S/c15-10-5-8(19-14-20-13(17)21-22-14)6-11(16)12(10)7-1-3-9(4-2-7)25(18,23)24/h1-6H,(H2,18,23,24)(H4,17,19,20,21,22)
InChIKeyRHKDAOIKZMPIKB-UHFFFAOYSA-N
MW399.26 g/mol
LogP2.75
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide (PubChem CID 90391408) has the molecular formula C14H12Cl2N6O2S and a molecular weight of 399.26 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
PubChem CID90391408
Molecular FormulaC14H12Cl2N6O2S
Molecular Weight399.26 g/mol
Exact Mass398.01
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(N)(=O)=O)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H12Cl2N6O2S/c15-10-5-8(19-14-20-13(17)21-22-14)6-11(16)12(10)7-1-3-9(4-2-7)25(18,23)24/h1-6H,(H2,18,23,24)(H4,17,19,20,21,22)
InChIKeyRHKDAOIKZMPIKB-UHFFFAOYSA-N
XLogP2.75
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide (CID 90391408) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(N)(=O)=O)cc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide?
The InChIKey is RHKDAOIKZMPIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N6O2S/c15-10-5-8(19-14-20-13(17)21-22-14)6-11(16)12(10)7-1-3-9(4-2-7)25(18,23)24/h1-6H,(H2,18,23,24)(H4,17,19,20,21,22).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide has a molecular weight of 399.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide is sourced from PubChem (CID 90391408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).