3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole

C30H29N3 — CID 126683039

IUPAC3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(C4C=CC=CC4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H29N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-10,12-22H,11H2,1-3H3
InChIKeyPUTLQDXQKWXHSZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP7.50
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 126683039) has the molecular formula C30H29N3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole
PubChem CID126683039
Molecular FormulaC30H29N3
Molecular Weight431.58 g/mol
Exact Mass431.24
IUPAC Name3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(C4C=CC=CC4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H29N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-10,12-22H,11H2,1-3H3
InChIKeyPUTLQDXQKWXHSZ-UHFFFAOYSA-N
XLogP7.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
CID 13139021
2-(4-cyclohexa-2,4-dien-1-ylphenyl)propan-2-amine
CID 145073957
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 130184056
4-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118296562
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4839924
3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 163971266
3-(4-bromophenyl)-9-(4-cyclohexa-2,4-dien-1-ylphenyl)carbazole
CID 123198502
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole (CID 126683039) is 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(C4C=CC=CC4)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is PUTLQDXQKWXHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-10,12-22H,11H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 431.58 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 126683039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).