7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C26H24FN5O2S2 — CID 156536696

IUPAC7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCSC(c1cc2c(cc1F)c(N(C)c1ccccc1)nc1nnc(C)n12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H24FN5O2S2/c1-16-10-12-19(13-11-16)36(33,34)25(35-4)20-15-23-21(14-22(20)27)24(28-26-30-29-17(2)32(23)26)31(3)18-8-6-5-7-9-18/h5-15,25H,1-4H3
InChIKeyVYUNFGMOTPSZSL-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.64
Rot. Bonds6

About 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536696) has the molecular formula C26H24FN5O2S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536696
Molecular FormulaC26H24FN5O2S2
Molecular Weight521.64 g/mol
Exact Mass521.14
IUPAC Name7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCSC(c1cc2c(cc1F)c(N(C)c1ccccc1)nc1nnc(C)n12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H24FN5O2S2/c1-16-10-12-19(13-11-16)36(33,34)25(35-4)20-15-23-21(14-22(20)27)24(28-26-30-29-17(2)32(23)26)31(3)18-8-6-5-7-9-18/h5-15,25H,1-4H3
InChIKeyVYUNFGMOTPSZSL-UHFFFAOYSA-N
XLogP5.64
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536696) is 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CSC(c1cc2c(cc1F)c(N(C)c1ccccc1)nc1nnc(C)n12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is VYUNFGMOTPSZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S2/c1-16-10-12-19(13-11-16)36(33,34)25(35-4)20-15-23-21(14-22(20)27)24(28-26-30-29-17(2)32(23)26)31(3)18-8-6-5-7-9-18/h5-15,25H,1-4H3.
What are the key properties of 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 521.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N,1-dimethyl-8-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).