4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline

C27H28N8 — CID 54509546

IUPAC4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline
SMILESCC(C)c1nc(CCc2ccc(N)cc2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C27H28N8/c1-18(2)26-29-25(16-11-19-9-14-22(28)15-10-19)35(32-26)17-20-7-12-21(13-8-20)23-5-3-4-6-24(23)27-30-33-34-31-27/h3-10,12-15,18H,11,16-17,28H2,1-2H3,(H,30,31,33,34)
InChIKeyYIDJGQGVCCFUTK-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.66
Rot. Bonds8

About 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline

4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline (PubChem CID 54509546) has the molecular formula C27H28N8 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline
PubChem CID54509546
Molecular FormulaC27H28N8
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline
SMILESCC(C)c1nc(CCc2ccc(N)cc2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C27H28N8/c1-18(2)26-29-25(16-11-19-9-14-22(28)15-10-19)35(32-26)17-20-7-12-21(13-8-20)23-5-3-4-6-24(23)27-30-33-34-31-27/h3-10,12-15,18H,11,16-17,28H2,1-2H3,(H,30,31,33,34)
InChIKeyYIDJGQGVCCFUTK-UHFFFAOYSA-N
XLogP4.66
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
2-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976270
5-[2-[4-[(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750219
2-[4-[5-(2-methylpropyl)-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
CID 54019460
5-[2-[4-[[2-[(E)-but-2-enyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750281
2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976593
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903472
5-[2-[4-[[5-(3-methylbutyl)-3-propoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903602
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline?
The IUPAC name of 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline (CID 54509546) is 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline is CC(C)c1nc(CCc2ccc(N)cc2)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline?
The InChIKey is YIDJGQGVCCFUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8/c1-18(2)26-29-25(16-11-19-9-14-22(28)15-10-19)35(32-26)17-20-7-12-21(13-8-20)23-5-3-4-6-24(23)27-30-33-34-31-27/h3-10,12-15,18H,11,16-17,28H2,1-2H3,(H,30,31,33,34).
What are the key properties of 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline?
4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline has a molecular weight of 464.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-propan-2-yl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]aniline is sourced from PubChem (CID 54509546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).