N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C25H22FN5O2S — CID 20878536

IUPACN-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)c(C)c1
InChIInChI=1S/C25H22FN5O2S/c1-15-12-16(2)22(17(3)13-15)34(32,33)25-24-28-23(27-14-18-8-10-19(26)11-9-18)20-6-4-5-7-21(20)31(24)30-29-25/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyMVMDTXFZAVCMOK-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.79
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878536) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878536
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)c(C)c1
InChIInChI=1S/C25H22FN5O2S/c1-15-12-16(2)22(17(3)13-15)34(32,33)25-24-28-23(27-14-18-8-10-19(26)11-9-18)20-6-4-5-7-21(20)31(24)30-29-25/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyMVMDTXFZAVCMOK-UHFFFAOYSA-N
XLogP4.79
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-methyl-N-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]amine
CID 2136426
3-(benzenesulfonyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 2136382
3-(Benzenesulfonyl)-N-(2-methylcyclohexyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559434
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
CID 20878431
N-(2-chlorobenzyl)-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878435
3-(phenylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878441
3-(Benzenesulfonyl)-N-(butan-2-YL)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878443
N-(4-fluorobenzyl)-3-tosylthieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 16019310
N-{3-[(3,4-Dimethylphenyl)sulfonyl]thieno[2,3-E][1,2,3]triazolo[1,5-A]pyrimidin-5-YL}-N-(4-fluorobenzyl)amine
CID 16019364
N-(4-fluorobenzyl)-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 16019574
3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
CID 6623051
N-cyclopentyl-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 2136385

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 20878536) is N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)c(C)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is MVMDTXFZAVCMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-15-12-16(2)22(17(3)13-15)34(32,33)25-24-28-23(27-14-18-8-10-19(26)11-9-18)20-6-4-5-7-21(20)31(24)30-29-25/h4-13H,14H2,1-3H3,(H,27,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 475.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).