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

C20H18F3N5O — CID 2137472

IUPACN-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCOCCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIInChI=1S/C20H18F3N5O/c1-29-11-5-10-24-18-15-8-2-3-9-16(15)28-19(25-18)17(26-27-28)13-6-4-7-14(12-13)20(21,22)23/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25)
InChIKeyDOTNEWZMSIIEHJ-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.41
Rot. Bonds6

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

N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2137472) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID2137472
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC NameN-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCOCCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIInChI=1S/C20H18F3N5O/c1-29-11-5-10-24-18-15-8-2-3-9-16(15)28-19(25-18)17(26-27-28)13-6-4-7-14(12-13)20(21,22)23/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25)
InChIKeyDOTNEWZMSIIEHJ-UHFFFAOYSA-N
XLogP4.41
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.41
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 N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine (CID 2137472) is N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine is COCCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12.
What is the InChIKey of N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is DOTNEWZMSIIEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-29-11-5-10-24-18-15-8-2-3-9-16(15)28-19(25-18)17(26-27-28)13-6-4-7-14(12-13)20(21,22)23/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25).
What are the key properties of N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 401.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2137472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).