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

C15H10Cl2N6O2S — CID 77105378

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C15H10Cl2N6O2S/c16-11-5-9(20-15-21-14(19)22-23-15)6-12(17)13(11)26(24,25)10-3-1-8(7-18)2-4-10/h1-6H,(H4,19,20,21,22,23)
InChIKeyDJTRLUOOWKKQOZ-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.14
Rot. Bonds4

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile (PubChem CID 77105378) has the molecular formula C15H10Cl2N6O2S and a molecular weight of 409.26 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile
PubChem CID77105378
Molecular FormulaC15H10Cl2N6O2S
Molecular Weight409.26 g/mol
Exact Mass408.00
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C15H10Cl2N6O2S/c16-11-5-9(20-15-21-14(19)22-23-15)6-12(17)13(11)26(24,25)10-3-1-8(7-18)2-4-10/h1-6H,(H4,19,20,21,22,23)
InChIKeyDJTRLUOOWKKQOZ-UHFFFAOYSA-N
XLogP3.14
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile (CID 77105378) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile?
The InChIKey is DJTRLUOOWKKQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N6O2S/c16-11-5-9(20-15-21-14(19)22-23-15)6-12(17)13(11)26(24,25)10-3-1-8(7-18)2-4-10/h1-6H,(H4,19,20,21,22,23).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile has a molecular weight of 409.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]sulfonylbenzonitrile is sourced from PubChem (CID 77105378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).