8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C21H14ClF2N5O — CID 156556888

IUPAC8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)F)o2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H14ClF2N5O/c1-28(14-4-2-3-12(9-14)17-7-8-18(30-17)19(23)24)20-15-6-5-13(22)10-16(15)29-11-25-27-21(29)26-20/h2-11,19H,1H3
InChIKeyZZTBEHPNCRWMAH-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.90
Rot. Bonds4

About 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556888) has the molecular formula C21H14ClF2N5O and a molecular weight of 425.83 g/mol. Its IUPAC name is 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556888
Molecular FormulaC21H14ClF2N5O
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)F)o2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H14ClF2N5O/c1-28(14-4-2-3-12(9-14)17-7-8-18(30-17)19(23)24)20-15-6-5-13(22)10-16(15)29-11-25-27-21(29)26-20/h2-11,19H,1H3
InChIKeyZZTBEHPNCRWMAH-UHFFFAOYSA-N
XLogP5.90
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556888) is 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(F)F)o2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ZZTBEHPNCRWMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O/c1-28(14-4-2-3-12(9-14)17-7-8-18(30-17)19(23)24)20-15-6-5-13(22)10-16(15)29-11-25-27-21(29)26-20/h2-11,19H,1H3.
What are the key properties of 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 425.83 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[5-(difluoromethyl)furan-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).