1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H19ClFN5 — CID 175790198

IUPAC1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(-c2ccc(C3CC3)cc2)ccc1F)c1nc2nnc(Cl)n2c2ccccc12
InChIInChI=1S/C25H19ClFN5/c1-31(23-19-4-2-3-5-21(19)32-24(26)29-30-25(32)28-23)22-14-18(12-13-20(22)27)17-10-8-16(9-11-17)15-6-7-15/h2-5,8-15H,6-7H2,1H3
InChIKeyIQAUVZGUIVYQKJ-UHFFFAOYSA-N
MW443.91 g/mol
LogP6.38
Rot. Bonds4

About 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 175790198) has the molecular formula C25H19ClFN5 and a molecular weight of 443.91 g/mol. Its IUPAC name is 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID175790198
Molecular FormulaC25H19ClFN5
Molecular Weight443.91 g/mol
Exact Mass443.13
IUPAC Name1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(-c2ccc(C3CC3)cc2)ccc1F)c1nc2nnc(Cl)n2c2ccccc12
InChIInChI=1S/C25H19ClFN5/c1-31(23-19-4-2-3-5-21(19)32-24(26)29-30-25(32)28-23)22-14-18(12-13-20(22)27)17-10-8-16(9-11-17)15-6-7-15/h2-5,8-15H,6-7H2,1H3
InChIKeyIQAUVZGUIVYQKJ-UHFFFAOYSA-N
XLogP6.38
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 175790198) is 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(-c2ccc(C3CC3)cc2)ccc1F)c1nc2nnc(Cl)n2c2ccccc12.
What is the InChIKey of 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is IQAUVZGUIVYQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5/c1-31(23-19-4-2-3-5-21(19)32-24(26)29-30-25(32)28-23)22-14-18(12-13-20(22)27)17-10-8-16(9-11-17)15-6-7-15/h2-5,8-15H,6-7H2,1H3.
What are the key properties of 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 443.91 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 175790198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).