4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile

C16H12ClN5O2S2 — CID 146020325

IUPAC4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1
InChIInChI=1S/C16H12ClN5O2S2/c17-13-5-1-12(2-6-13)10-25-16-20-15(19)22(21-16)26(23,24)14-7-3-11(9-18)4-8-14/h1-8H,10H2,(H2,19,20,21)
InChIKeyMWKKSOLJTGJZSN-UHFFFAOYSA-N
MW405.89 g/mol
LogP2.91
Rot. Bonds5

About 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile

4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile (PubChem CID 146020325) has the molecular formula C16H12ClN5O2S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile
PubChem CID146020325
Molecular FormulaC16H12ClN5O2S2
Molecular Weight405.89 g/mol
Exact Mass405.01
IUPAC Name4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1
InChIInChI=1S/C16H12ClN5O2S2/c17-13-5-1-12(2-6-13)10-25-16-20-15(19)22(21-16)26(23,24)14-7-3-11(9-18)4-8-14/h1-8H,10H2,(H2,19,20,21)
InChIKeyMWKKSOLJTGJZSN-UHFFFAOYSA-N
XLogP2.91
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile (CID 146020325) is 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1.
What is the InChIKey of 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile?
The InChIKey is MWKKSOLJTGJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S2/c17-13-5-1-12(2-6-13)10-25-16-20-15(19)22(21-16)26(23,24)14-7-3-11(9-18)4-8-14/h1-8H,10H2,(H2,19,20,21).
What are the key properties of 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile?
4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile has a molecular weight of 405.89 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 146020325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).