1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole

C45H49N3 — CID 140803268

IUPAC1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2ccccc2)nn1-c1c(C)cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1C
InChIInChI=1S/C45H49N3/c1-10-14-41-46-43(34-15-12-11-13-16-34)47-48(41)42-30(2)25-35(26-31(42)3)38-28-36(32-17-21-39(22-18-32)44(4,5)6)27-37(29-38)33-19-23-40(24-20-33)45(7,8)9/h11-13,15-29H,10,14H2,1-9H3
InChIKeyHXJOCXLDAFGONG-UHFFFAOYSA-N
MW631.91 g/mol
LogP12.10
Rot. Bonds7

About 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole

1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole (PubChem CID 140803268) has the molecular formula C45H49N3 and a molecular weight of 631.91 g/mol. Its IUPAC name is 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
PubChem CID140803268
Molecular FormulaC45H49N3
Molecular Weight631.91 g/mol
Exact Mass631.39
IUPAC Name1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2ccccc2)nn1-c1c(C)cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1C
InChIInChI=1S/C45H49N3/c1-10-14-41-46-43(34-15-12-11-13-16-34)47-48(41)42-30(2)25-35(26-31(42)3)38-28-36(32-17-21-39(22-18-32)44(4,5)6)27-37(29-38)33-19-23-40(24-20-33)45(7,8)9/h11-13,15-29H,10,14H2,1-9H3
InChIKeyHXJOCXLDAFGONG-UHFFFAOYSA-N
XLogP12.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.91
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140803248
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole
CID 140794539
1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515
3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140771991
1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
CID 130317736
5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
CID 145332585
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole
CID 140601903
1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 130319860
1-(2,6-dimethylphenyl)-5-methyl-3-phenyl-1,2,4-triazole
CID 140601898
3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
CID 141231494

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole?
The IUPAC name of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole (CID 140803268) is 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole is CCCc1nc(-c2ccccc2)nn1-c1c(C)cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1C.
What is the InChIKey of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole?
The InChIKey is HXJOCXLDAFGONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N3/c1-10-14-41-46-43(34-15-12-11-13-16-34)47-48(41)42-30(2)25-35(26-31(42)3)38-28-36(32-17-21-39(22-18-32)44(4,5)6)27-37(29-38)33-19-23-40(24-20-33)45(7,8)9/h11-13,15-29H,10,14H2,1-9H3.
What are the key properties of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole?
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole has a molecular weight of 631.91 g/mol, XLogP of 12.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 140803268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).