5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine

C23H28N8 — CID 54401913

IUPAC5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine
SMILESCC(N)CC(c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C)C
InChIInChI=1S/C23H28N8/c1-15(2)21(12-16(3)24)23-25-14-26-31(23)13-17-8-10-18(11-9-17)19-6-4-5-7-20(19)22-27-29-30-28-22/h4-11,14-16,21H,12-13,24H2,1-3H3,(H,27,28,29,30)
InChIKeyVOAAQDLQMCZQJO-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.65
Rot. Bonds8

About 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine

5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine (PubChem CID 54401913) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine.

Molecular Properties

Compound Name5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine
PubChem CID54401913
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine
SMILESCC(N)CC(c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C)C
InChIInChI=1S/C23H28N8/c1-15(2)21(12-16(3)24)23-25-14-26-31(23)13-17-8-10-18(11-9-17)19-6-4-5-7-20(19)22-27-29-30-28-22/h4-11,14-16,21H,12-13,24H2,1-3H3,(H,27,28,29,30)
InChIKeyVOAAQDLQMCZQJO-UHFFFAOYSA-N
XLogP3.65
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]octanoic acid
CID 54317734
4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid
CID 54502227
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903871
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
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903425
1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine
CID 154446110
2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10180227
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-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
2,4,7-tri(propan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947145
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19903522

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine?
The IUPAC name of 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine (CID 54401913) is 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine.
What is the SMILES notation for 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine?
The canonical SMILES for 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine is CC(N)CC(c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C)C.
What is the InChIKey of 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine?
The InChIKey is VOAAQDLQMCZQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-15(2)21(12-16(3)24)23-25-14-26-31(23)13-17-8-10-18(11-9-17)19-6-4-5-7-20(19)22-27-29-30-28-22/h4-11,14-16,21H,12-13,24H2,1-3H3,(H,27,28,29,30).
What are the key properties of 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine?
5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine has a molecular weight of 416.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]hexan-2-amine is sourced from PubChem (CID 54401913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).