5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine

C24H18ClN5O2 — CID 53477087

IUPAC5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc2c(Oc3ccc(Nc4n[nH]c(-c5cccc(Cl)c5)n4)cc3)ccnc2c1
InChIInChI=1S/C24H18ClN5O2/c1-31-19-9-10-20-21(14-19)26-12-11-22(20)32-18-7-5-17(6-8-18)27-24-28-23(29-30-24)15-3-2-4-16(25)13-15/h2-14H,1H3,(H2,27,28,29,30)
InChIKeyHDJGGQZHRKEHGD-UHFFFAOYSA-N
MW443.89 g/mol
LogP6.22
Rot. Bonds6

About 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine

5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53477087) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53477087
Molecular FormulaC24H18ClN5O2
Molecular Weight443.89 g/mol
Exact Mass443.11
IUPAC Name5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc2c(Oc3ccc(Nc4n[nH]c(-c5cccc(Cl)c5)n4)cc3)ccnc2c1
InChIInChI=1S/C24H18ClN5O2/c1-31-19-9-10-20-21(14-19)26-12-11-22(20)32-18-7-5-17(6-8-18)27-24-28-23(29-30-24)15-3-2-4-16(25)13-15/h2-14H,1H3,(H2,27,28,29,30)
InChIKeyHDJGGQZHRKEHGD-UHFFFAOYSA-N
XLogP6.22
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine (CID 53477087) is 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine is COc1ccc2c(Oc3ccc(Nc4n[nH]c(-c5cccc(Cl)c5)n4)cc3)ccnc2c1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is HDJGGQZHRKEHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-31-19-9-10-20-21(14-19)26-12-11-22(20)32-18-7-5-17(6-8-18)27-24-28-23(29-30-24)15-3-2-4-16(25)13-15/h2-14H,1H3,(H2,27,28,29,30).
What are the key properties of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine?
5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 443.89 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53477087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).