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

C38H43N3 — CID 140803248

IUPAC3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)nn1C
InChIInChI=1S/C38H43N3/c1-9-11-35-39-36(40-41(35)8)29-13-10-12-28(22-29)32-24-30(26-14-18-33(19-15-26)37(2,3)4)23-31(25-32)27-16-20-34(21-17-27)38(5,6)7/h10,12-25H,9,11H2,1-8H3
InChIKeyDVZHEETVBDCZGE-UHFFFAOYSA-N
MW541.78 g/mol
LogP10.03
Rot. Bonds6

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

3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole (PubChem CID 140803248) has the molecular formula C38H43N3 and a molecular weight of 541.78 g/mol. Its IUPAC name is 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
PubChem CID140803248
Molecular FormulaC38H43N3
Molecular Weight541.78 g/mol
Exact Mass541.35
IUPAC Name3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)nn1C
InChIInChI=1S/C38H43N3/c1-9-11-35-39-36(40-41(35)8)29-13-10-12-28(22-29)32-24-30(26-14-18-33(19-15-26)37(2,3)4)23-31(25-32)27-16-20-34(21-17-27)38(5,6)7/h10,12-25H,9,11H2,1-8H3
InChIKeyDVZHEETVBDCZGE-UHFFFAOYSA-N
XLogP10.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140771991
5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
CID 145332585
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
CID 140803268
2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine
CID 140591528
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-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
CID 130317736
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 130319860
4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]phenyl]-N,N-bis(4-tert-butylphenyl)aniline
CID 155784369
N-methyl-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanamine
CID 62734128
2-methyl-1-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64672697

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole (CID 140803248) is 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole is CCCc1nc(-c2cccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)nn1C.
What is the InChIKey of 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole?
The InChIKey is DVZHEETVBDCZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3/c1-9-11-35-39-36(40-41(35)8)29-13-10-12-28(22-29)32-24-30(26-14-18-33(19-15-26)37(2,3)4)23-31(25-32)27-16-20-34(21-17-27)38(5,6)7/h10,12-25H,9,11H2,1-8H3.
What are the key properties of 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole?
3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole has a molecular weight of 541.78 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 140803248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).