5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole

C23H27N7O — CID 19750495

IUPAC5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)CC)n1
InChIInChI=1S/C23H27N7O/c1-4-14-31-23-24-21(30(27-23)16(3)5-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-25-28-29-26-22/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,26,28,29)
InChIKeyNSCRKHYKOQFGDL-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.48
Rot. Bonds9

About 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750495) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19750495
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)CC)n1
InChIInChI=1S/C23H27N7O/c1-4-14-31-23-24-21(30(27-23)16(3)5-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-25-28-29-26-22/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,26,28,29)
InChIKeyNSCRKHYKOQFGDL-UHFFFAOYSA-N
XLogP4.48
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750457
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-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917530
N-ethyl-1-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917467
5-[2-[4-[(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750219
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
2-butan-2-yl-5-but-1-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200869

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19750495) is 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCOc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)CC)n1.
What is the InChIKey of 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is NSCRKHYKOQFGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-4-14-31-23-24-21(30(27-23)16(3)5-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-25-28-29-26-22/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,26,28,29).
What are the key properties of 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 417.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).