3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine

C27H25FN6 — CID 68813282

IUPAC3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
SMILESCCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C27H25FN6/c1-3-16-9-12-22(28)21(13-16)24(23-15-18-14-19(29)10-11-20(18)25(30)31-23)27-32-26(33-34(27)2)17-7-5-4-6-8-17/h4-15,24H,3,29H2,1-2H3,(H2,30,31)
InChIKeyWBZNLRDMDQIOSW-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.08
Rot. Bonds5

About 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine

3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (PubChem CID 68813282) has the molecular formula C27H25FN6 and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
PubChem CID68813282
Molecular FormulaC27H25FN6
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
SMILESCCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C27H25FN6/c1-3-16-9-12-22(28)21(13-16)24(23-15-18-14-19(29)10-11-20(18)25(30)31-23)27-32-26(33-34(27)2)17-7-5-4-6-8-17/h4-15,24H,3,29H2,1-2H3,(H2,30,31)
InChIKeyWBZNLRDMDQIOSW-UHFFFAOYSA-N
XLogP5.08
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The IUPAC name of 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (CID 68813282) is 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1.
What is the InChIKey of 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The InChIKey is WBZNLRDMDQIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6/c1-3-16-9-12-22(28)21(13-16)24(23-15-18-14-19(29)10-11-20(18)25(30)31-23)27-32-26(33-34(27)2)17-7-5-4-6-8-17/h4-15,24H,3,29H2,1-2H3,(H2,30,31).
What are the key properties of 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine has a molecular weight of 452.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68813282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).