4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole

C38H43N3 — CID 131973989

IUPAC4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
SMILESCc1cc(-c2ccc(C(C)(C)C)cc2)ccc1-n1c(-c2cccc(-c3ccccc3)c2)nnc1C(C)(C)C(C)(C)C
InChIInChI=1S/C38H43N3/c1-26-24-30(28-18-21-32(22-19-28)36(2,3)4)20-23-33(26)41-34(39-40-35(41)38(8,9)37(5,6)7)31-17-13-16-29(25-31)27-14-11-10-12-15-27/h10-25H,1-9H3
InChIKeySMSUSOWUSKSGRB-UHFFFAOYSA-N
MW541.78 g/mol
LogP10.20
Rot. Bonds5

About 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole

4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole (PubChem CID 131973989) has the molecular formula C38H43N3 and a molecular weight of 541.78 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
PubChem CID131973989
Molecular FormulaC38H43N3
Molecular Weight541.78 g/mol
Exact Mass541.35
IUPAC Name4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
SMILESCc1cc(-c2ccc(C(C)(C)C)cc2)ccc1-n1c(-c2cccc(-c3ccccc3)c2)nnc1C(C)(C)C(C)(C)C
InChIInChI=1S/C38H43N3/c1-26-24-30(28-18-21-32(22-19-28)36(2,3)4)20-23-33(26)41-34(39-40-35(41)38(8,9)37(5,6)7)31-17-13-16-29(25-31)27-14-11-10-12-15-27/h10-25H,1-9H3
InChIKeySMSUSOWUSKSGRB-UHFFFAOYSA-N
XLogP10.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
CID 164927700
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole
CID 118544171
4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
4-(4-tert-butyl-2-methylphenyl)-3-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-[3,5-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole;3-(2,5-dimethylphenyl)-4-(2-methylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-4-(2-methyl-4-phenylphenyl)-5-phenyl-1,2,4-triazole;3-(2-methylpentan-2-yl)-4-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole;3-(2-methylpentan-2-yl)-4-(2-methyl-4-phenylphenyl)-5-phenyl-1,2,4-triazole;bis(4-(2-methylphenyl)-3-(3-methylphenyl)-5-phenyl-1,2,4-triazole)
CID 160929600
3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole
CID 164927687
4-(4-tert-butyl-2-methylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(3,5-ditert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole;pentakis(iridium)
CID 157246103
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
9-(2-methyl-4-phenylphenyl)carbazole
CID 143868574
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole (CID 131973989) is 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole is Cc1cc(-c2ccc(C(C)(C)C)cc2)ccc1-n1c(-c2cccc(-c3ccccc3)c2)nnc1C(C)(C)C(C)(C)C.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole?
The InChIKey is SMSUSOWUSKSGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3/c1-26-24-30(28-18-21-32(22-19-28)36(2,3)4)20-23-33(26)41-34(39-40-35(41)38(8,9)37(5,6)7)31-17-13-16-29(25-31)27-14-11-10-12-15-27/h10-25H,1-9H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole?
4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole has a molecular weight of 541.78 g/mol, XLogP of 10.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 131973989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).