8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H17ClF2N6 — CID 156536869

IUPAC8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H17ClF2N6/c1-2-31(17-5-3-4-14(10-17)15-6-9-19(21(25)26)27-12-15)22-18-8-7-16(24)11-20(18)32-13-28-30-23(32)29-22/h3-13,21H,2H2,1H3
InChIKeyKHAYAXQSKFVDKU-UHFFFAOYSA-N
MW450.88 g/mol
LogP6.09
Rot. Bonds5

About 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536869) has the molecular formula C23H17ClF2N6 and a molecular weight of 450.88 g/mol. Its IUPAC name is 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536869
Molecular FormulaC23H17ClF2N6
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H17ClF2N6/c1-2-31(17-5-3-4-14(10-17)15-6-9-19(21(25)26)27-12-15)22-18-8-7-16(24)11-20(18)32-13-28-30-23(32)29-22/h3-13,21H,2H2,1H3
InChIKeyKHAYAXQSKFVDKU-UHFFFAOYSA-N
XLogP6.09
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536869) is 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is KHAYAXQSKFVDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N6/c1-2-31(17-5-3-4-14(10-17)15-6-9-19(21(25)26)27-12-15)22-18-8-7-16(24)11-20(18)32-13-28-30-23(32)29-22/h3-13,21H,2H2,1H3.
What are the key properties of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 450.88 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).