4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole

C27H28N6 — CID 46902865

IUPAC4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole
SMILESCCc1cc(-c2cnnn2Cc2ccc3ccccc3c2)ccc1-c1cn(CC(C)C)nn1
InChIInChI=1S/C27H28N6/c1-4-21-14-24(11-12-25(21)26-18-32(31-29-26)16-19(2)3)27-15-28-30-33(27)17-20-9-10-22-7-5-6-8-23(22)13-20/h5-15,18-19H,4,16-17H2,1-3H3
InChIKeyLKIOGUVEPSVRSF-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.62
Rot. Bonds7

About 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole

4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole (PubChem CID 46902865) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole
PubChem CID46902865
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole
SMILESCCc1cc(-c2cnnn2Cc2ccc3ccccc3c2)ccc1-c1cn(CC(C)C)nn1
InChIInChI=1S/C27H28N6/c1-4-21-14-24(11-12-25(21)26-18-32(31-29-26)16-19(2)3)27-15-28-30-33(27)17-20-9-10-22-7-5-6-8-23(22)13-20/h5-15,18-19H,4,16-17H2,1-3H3
InChIKeyLKIOGUVEPSVRSF-UHFFFAOYSA-N
XLogP5.62
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole?
The IUPAC name of 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole (CID 46902865) is 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole.
What is the SMILES notation for 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole?
The canonical SMILES for 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole is CCc1cc(-c2cnnn2Cc2ccc3ccccc3c2)ccc1-c1cn(CC(C)C)nn1.
What is the InChIKey of 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole?
The InChIKey is LKIOGUVEPSVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c1-4-21-14-24(11-12-25(21)26-18-32(31-29-26)16-19(2)3)27-15-28-30-33(27)17-20-9-10-22-7-5-6-8-23(22)13-20/h5-15,18-19H,4,16-17H2,1-3H3.
What are the key properties of 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole?
4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole has a molecular weight of 436.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-[3-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-(2-methylpropyl)triazole is sourced from PubChem (CID 46902865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).