5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole

C35H37N3 — CID 145332585

IUPAC5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(-c3cc(-c4ccc(C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)n(C)n1
InChIInChI=1S/C35H37N3/c1-7-9-33-36-34(38(6)37-33)28-11-8-10-27(20-28)31-22-29(25-14-12-24(2)13-15-25)21-30(23-31)26-16-18-32(19-17-26)35(3,4)5/h8,10-23H,7,9H2,1-6H3
InChIKeyMWTYOKCVBRBFKR-UHFFFAOYSA-N
MW499.70 g/mol
LogP9.04
Rot. Bonds6

About 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole

5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole (PubChem CID 145332585) has the molecular formula C35H37N3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
PubChem CID145332585
Molecular FormulaC35H37N3
Molecular Weight499.70 g/mol
Exact Mass499.30
IUPAC Name5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(-c3cc(-c4ccc(C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)n(C)n1
InChIInChI=1S/C35H37N3/c1-7-9-33-36-34(38(6)37-33)28-11-8-10-27(20-28)31-22-29(25-14-12-24(2)13-15-25)21-30(23-31)26-16-18-32(19-17-26)35(3,4)5/h8,10-23H,7,9H2,1-6H3
InChIKeyMWTYOKCVBRBFKR-UHFFFAOYSA-N
XLogP9.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole?
The IUPAC name of 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole (CID 145332585) is 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole?
The canonical SMILES for 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole is CCCc1nc(-c2cccc(-c3cc(-c4ccc(C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)n(C)n1.
What is the InChIKey of 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole?
The InChIKey is MWTYOKCVBRBFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3/c1-7-9-33-36-34(38(6)37-33)28-11-8-10-27(20-28)31-22-29(25-14-12-24(2)13-15-25)21-30(23-31)26-16-18-32(19-17-26)35(3,4)5/h8,10-23H,7,9H2,1-6H3.
What are the key properties of 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole?
5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole has a molecular weight of 499.70 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole is sourced from PubChem (CID 145332585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).