2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C23H21ClFN5 — CID 50801502

IUPAC2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESFc1ccc(CNc2c3c(nc4nc(Cc5ccc(Cl)cc5)nn24)CCCC3)cc1
InChIInChI=1S/C23H21ClFN5/c24-17-9-5-15(6-10-17)13-21-28-23-27-20-4-2-1-3-19(20)22(30(23)29-21)26-14-16-7-11-18(25)12-8-16/h5-12,26H,1-4,13-14H2
InChIKeyKYAYNCRGROGJIS-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.00
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 50801502) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID50801502
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESFc1ccc(CNc2c3c(nc4nc(Cc5ccc(Cl)cc5)nn24)CCCC3)cc1
InChIInChI=1S/C23H21ClFN5/c24-17-9-5-15(6-10-17)13-21-28-23-27-20-4-2-1-3-19(20)22(30(23)29-21)26-14-16-7-11-18(25)12-8-16/h5-12,26H,1-4,13-14H2
InChIKeyKYAYNCRGROGJIS-UHFFFAOYSA-N
XLogP5.00
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 50801502) is 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is Fc1ccc(CNc2c3c(nc4nc(Cc5ccc(Cl)cc5)nn24)CCCC3)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is KYAYNCRGROGJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5/c24-17-9-5-15(6-10-17)13-21-28-23-27-20-4-2-1-3-19(20)22(30(23)29-21)26-14-16-7-11-18(25)12-8-16/h5-12,26H,1-4,13-14H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 421.91 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 50801502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).