1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole

C28H29N7 — CID 139834989

IUPAC1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole
SMILESCCCCc1nc(CCc2ccccc2)n(Cc2ccc(-c3ccccc3-n3cnnn3)cc2)n1
InChIInChI=1S/C28H29N7/c1-2-3-13-27-30-28(19-16-22-9-5-4-6-10-22)34(31-27)20-23-14-17-24(18-15-23)25-11-7-8-12-26(25)35-21-29-32-33-35/h4-12,14-15,17-18,21H,2-3,13,16,19-20H2,1H3
InChIKeyRARJVOPJUJAMBW-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.10
Rot. Bonds10

About 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole

1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole (PubChem CID 139834989) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole.

Molecular Properties

Compound Name1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole
PubChem CID139834989
Molecular FormulaC28H29N7
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC Name1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole
SMILESCCCCc1nc(CCc2ccccc2)n(Cc2ccc(-c3ccccc3-n3cnnn3)cc2)n1
InChIInChI=1S/C28H29N7/c1-2-3-13-27-30-28(19-16-22-9-5-4-6-10-22)34(31-27)20-23-14-17-24(18-15-23)25-11-7-8-12-26(25)35-21-29-32-33-35/h4-12,14-15,17-18,21H,2-3,13,16,19-20H2,1H3
InChIKeyRARJVOPJUJAMBW-UHFFFAOYSA-N
XLogP5.10
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-butyl-1-(2-phenylethyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54270799
[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751005
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 54455106
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 19976816
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
5-chloro-1-ethyl-4-propyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54155262

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole?
The IUPAC name of 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole (CID 139834989) is 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole.
What is the SMILES notation for 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole?
The canonical SMILES for 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole is CCCCc1nc(CCc2ccccc2)n(Cc2ccc(-c3ccccc3-n3cnnn3)cc2)n1.
What is the InChIKey of 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole?
The InChIKey is RARJVOPJUJAMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c1-2-3-13-27-30-28(19-16-22-9-5-4-6-10-22)34(31-27)20-23-14-17-24(18-15-23)25-11-7-8-12-26(25)35-21-29-32-33-35/h4-12,14-15,17-18,21H,2-3,13,16,19-20H2,1H3.
What are the key properties of 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole?
1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole has a molecular weight of 463.59 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole is sourced from PubChem (CID 139834989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).