3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine

C22H16ClN5O3S — CID 2137369

IUPAC3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1Cl
InChIInChI=1S/C22H16ClN5O3S/c1-31-19-12-11-14(13-17(19)23)24-20-16-9-5-6-10-18(16)28-21(25-20)22(26-27-28)32(29,30)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25)
InChIKeyFNNOZVKMANNIMZ-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.52
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine

3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2137369) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID2137369
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1Cl
InChIInChI=1S/C22H16ClN5O3S/c1-31-19-12-11-14(13-17(19)23)24-20-16-9-5-6-10-18(16)28-21(25-20)22(26-27-28)32(29,30)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25)
InChIKeyFNNOZVKMANNIMZ-UHFFFAOYSA-N
XLogP4.52
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 2137369) is 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine is COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is FNNOZVKMANNIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-31-19-12-11-14(13-17(19)23)24-20-16-9-5-6-10-18(16)28-21(25-20)22(26-27-28)32(29,30)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25).
What are the key properties of 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 465.92 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2137369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).