3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine

C25H23N5O2S — CID 18559154

IUPAC3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCC(C)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C25H23N5O2S/c1-17-12-14-20(15-13-17)33(31,32)25-24-27-23(26-16-18(2)19-8-4-3-5-9-19)21-10-6-7-11-22(21)30(24)29-28-25/h3-15,18H,16H2,1-2H3,(H,26,27)
InChIKeyMBCONPYEMMGZNL-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.63
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine

3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 18559154) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID18559154
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCC(C)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C25H23N5O2S/c1-17-12-14-20(15-13-17)33(31,32)25-24-27-23(26-16-18(2)19-8-4-3-5-9-19)21-10-6-7-11-22(21)30(24)29-28-25/h3-15,18H,16H2,1-2H3,(H,26,27)
InChIKeyMBCONPYEMMGZNL-UHFFFAOYSA-N
XLogP4.63
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,5-Dimethyl-3-(phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo-[1,5-a]quinazolin-2-amine
CID 44156756
N,9-Dimethyl-3-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo-[5,1-b]quinazolin-2-amine
CID 46867521
N-benzyl-N-methyl-N-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]amine
CID 2136426
UT-B-IN-1
CID 16019476
UT-A1 inhibitor D4
CID 20901203
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
1-butyl-3-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1886648

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine (CID 18559154) is 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCC(C)c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is MBCONPYEMMGZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17-12-14-20(15-13-17)33(31,32)25-24-27-23(26-16-18(2)19-8-4-3-5-9-19)21-10-6-7-11-22(21)30(24)29-28-25/h3-15,18H,16H2,1-2H3,(H,26,27).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine?
3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 457.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18559154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).