N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C26H22N6O2S — CID 20878461

IUPACN-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2c[nH]c4ccccc24)c2ccccc23)cc1
InChIInChI=1S/C26H22N6O2S/c1-17-10-12-19(13-11-17)35(33,34)26-25-29-24(21-7-3-5-9-23(21)32(25)31-30-26)27-15-14-18-16-28-22-8-4-2-6-20(18)22/h2-13,16,28H,14-15H2,1H3,(H,27,29)
InChIKeyUHFUJDZKAKLKLV-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.55
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878461) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878461
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2c[nH]c4ccccc24)c2ccccc23)cc1
InChIInChI=1S/C26H22N6O2S/c1-17-10-12-19(13-11-17)35(33,34)26-25-29-24(21-7-3-5-9-23(21)32(25)31-30-26)27-15-14-18-16-28-22-8-4-2-6-20(18)22/h2-13,16,28H,14-15H2,1H3,(H,27,29)
InChIKeyUHFUJDZKAKLKLV-UHFFFAOYSA-N
XLogP4.55
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878487
4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide
CID 53337478
3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2135166
N-[(1R,2S)-2-methylcyclohexyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 51605750
3-(benzenesulfonyl)-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine
CID 18559153
3-(benzenesulfonyl)-N-cyclopropyltriazolo[1,5-a]quinazolin-5-amine
CID 134790991
N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 51427047
N-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 18590254
N-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 71821097
N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878535
3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine
CID 18590261
3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
CID 95183236

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 20878461) is N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2c[nH]c4ccccc24)c2ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is UHFUJDZKAKLKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-17-10-12-19(13-11-17)35(33,34)26-25-29-24(21-7-3-5-9-23(21)32(25)31-30-26)27-15-14-18-16-28-22-8-4-2-6-20(18)22/h2-13,16,28H,14-15H2,1H3,(H,27,29).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 482.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).