3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole

C27H28N4 — CID 57414400

IUPAC3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole
SMILESCC(c1ccc2c(c1)c1ccccc1n2C)n1cc(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C27H28N4/c1-18(20-12-15-26-23(16-20)22-8-6-7-9-25(22)30(26)5)31-17-24(28-29-31)19-10-13-21(14-11-19)27(2,3)4/h6-18H,1-5H3
InChIKeyILUDOMPKIRNRNV-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.50
Rot. Bonds3

About 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole

3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole (PubChem CID 57414400) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole.

Molecular Properties

Compound Name3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole
PubChem CID57414400
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC Name3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole
SMILESCC(c1ccc2c(c1)c1ccccc1n2C)n1cc(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C27H28N4/c1-18(20-12-15-26-23(16-20)22-8-6-7-9-25(22)30(26)5)31-17-24(28-29-31)19-10-13-21(14-11-19)27(2,3)4/h6-18H,1-5H3
InChIKeyILUDOMPKIRNRNV-UHFFFAOYSA-N
XLogP6.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole?
The IUPAC name of 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole (CID 57414400) is 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole.
What is the SMILES notation for 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole?
The canonical SMILES for 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole is CC(c1ccc2c(c1)c1ccccc1n2C)n1cc(-c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole?
The InChIKey is ILUDOMPKIRNRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4/c1-18(20-12-15-26-23(16-20)22-8-6-7-9-25(22)30(26)5)31-17-24(28-29-31)19-10-13-21(14-11-19)27(2,3)4/h6-18H,1-5H3.
What are the key properties of 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole?
3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole has a molecular weight of 408.55 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-9-methylcarbazole is sourced from PubChem (CID 57414400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).