3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C35H31N3S — CID 163630267

IUPAC3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCCCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7ccn56)cc4)cc(CC(C)C)cc3c2c1
InChIInChI=1S/C35H31N3S/c1-4-7-23-10-15-32-30(19-23)31-21-24(18-22(2)3)20-29(33(31)39-32)26-11-13-27(14-12-26)34-36-37-35-28-9-6-5-8-25(28)16-17-38(34)35/h5-6,8-17,19-22H,4,7,18H2,1-3H3
InChIKeyHVMILCZJWVCFEQ-UHFFFAOYSA-N
MW525.72 g/mol
LogP9.74
Rot. Bonds6

About 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 163630267) has the molecular formula C35H31N3S and a molecular weight of 525.72 g/mol. Its IUPAC name is 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID163630267
Molecular FormulaC35H31N3S
Molecular Weight525.72 g/mol
Exact Mass525.22
IUPAC Name3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCCCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7ccn56)cc4)cc(CC(C)C)cc3c2c1
InChIInChI=1S/C35H31N3S/c1-4-7-23-10-15-32-30(19-23)31-21-24(18-22(2)3)20-29(33(31)39-32)26-11-13-27(14-12-26)34-36-37-35-28-9-6-5-8-25(28)16-17-38(34)35/h5-6,8-17,19-22H,4,7,18H2,1-3H3
InChIKeyHVMILCZJWVCFEQ-UHFFFAOYSA-N
XLogP9.74
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 163630267) is 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is CCCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7ccn56)cc4)cc(CC(C)C)cc3c2c1.
What is the InChIKey of 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is HVMILCZJWVCFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3S/c1-4-7-23-10-15-32-30(19-23)31-21-24(18-22(2)3)20-29(33(31)39-32)26-11-13-27(14-12-26)34-36-37-35-28-9-6-5-8-25(28)16-17-38(34)35/h5-6,8-17,19-22H,4,7,18H2,1-3H3.
What are the key properties of 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 525.72 g/mol, XLogP of 9.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 163630267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).