3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine

C19H18BrN5O — CID 2150160

IUPAC3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCOCCCNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIInChI=1S/C19H18BrN5O/c1-26-11-5-10-21-18-15-8-2-3-9-16(15)25-19(22-18)17(23-24-25)13-6-4-7-14(20)12-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,22)
InChIKeyRLGQQKFUFIXREH-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.16
Rot. Bonds6

About 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine

3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2150160) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID2150160
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCOCCCNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIInChI=1S/C19H18BrN5O/c1-26-11-5-10-21-18-15-8-2-3-9-16(15)25-19(22-18)17(23-24-25)13-6-4-7-14(20)12-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,22)
InChIKeyRLGQQKFUFIXREH-UHFFFAOYSA-N
XLogP4.16
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine (CID 2150160) is 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine is COCCCNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12.
What is the InChIKey of 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is RLGQQKFUFIXREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c1-26-11-5-10-21-18-15-8-2-3-9-16(15)25-19(22-18)17(23-24-25)13-6-4-7-14(20)12-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine?
3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 412.29 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(3-methoxypropyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2150160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).