4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole

C38H41N9 — CID 67388671

IUPAC4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nnc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C38H41N9/c1-38(2,3)28-16-18-29(19-17-28)47-36(26-12-8-24(9-13-26)32-22-41-34(43-32)30-6-4-20-39-30)45-46-37(47)27-14-10-25(11-15-27)33-23-42-35(44-33)31-7-5-21-40-31/h8-19,22-23,30-31,39-40H,4-7,20-21H2,1-3H3,(H,41,43)(H,42,44)/t30-,31-/m0/s1
InChIKeyWHNXEQUVOXIAFW-CONSDPRKSA-N
MW623.81 g/mol
LogP7.53
Rot. Bonds7

About 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole

4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole (PubChem CID 67388671) has the molecular formula C38H41N9 and a molecular weight of 623.81 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole
PubChem CID67388671
Molecular FormulaC38H41N9
Molecular Weight623.81 g/mol
Exact Mass623.35
IUPAC Name4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nnc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C38H41N9/c1-38(2,3)28-16-18-29(19-17-28)47-36(26-12-8-24(9-13-26)32-22-41-34(43-32)30-6-4-20-39-30)45-46-37(47)27-14-10-25(11-15-27)33-23-42-35(44-33)31-7-5-21-40-31/h8-19,22-23,30-31,39-40H,4-7,20-21H2,1-3H3,(H,41,43)(H,42,44)/t30-,31-/m0/s1
InChIKeyWHNXEQUVOXIAFW-CONSDPRKSA-N
XLogP7.53
TPSA112.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.81
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole?
The IUPAC name of 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole (CID 67388671) is 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole is CC(C)(C)c1ccc(-n2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nnc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole?
The InChIKey is WHNXEQUVOXIAFW-CONSDPRKSA-N. The full InChI is InChI=1S/C38H41N9/c1-38(2,3)28-16-18-29(19-17-28)47-36(26-12-8-24(9-13-26)32-22-41-34(43-32)30-6-4-20-39-30)45-46-37(47)27-14-10-25(11-15-27)33-23-42-35(44-33)31-7-5-21-40-31/h8-19,22-23,30-31,39-40H,4-7,20-21H2,1-3H3,(H,41,43)(H,42,44)/t30-,31-/m0/s1.
What are the key properties of 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole?
4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole has a molecular weight of 623.81 g/mol, XLogP of 7.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 67388671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).