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

C23H27N7 — CID 19903434

IUPAC5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H27N7/c1-5-8-20-24-22(23(2,3)4)27-30(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)21-25-28-29-26-21/h6-7,9-14H,5,8,15H2,1-4H3,(H,25,26,28,29)
InChIKeyDEMZUCUZUPFIQZ-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.42
Rot. Bonds6

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

5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903434) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903434
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H27N7/c1-5-8-20-24-22(23(2,3)4)27-30(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)21-25-28-29-26-21/h6-7,9-14H,5,8,15H2,1-4H3,(H,25,26,28,29)
InChIKeyDEMZUCUZUPFIQZ-UHFFFAOYSA-N
XLogP4.42
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 67869483
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-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(5-propyl-3-thiophen-3-yl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 70277538
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903452
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19903434) is 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is DEMZUCUZUPFIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-5-8-20-24-22(23(2,3)4)27-30(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)21-25-28-29-26-21/h6-7,9-14H,5,8,15H2,1-4H3,(H,25,26,28,29).
What are the key properties of 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 401.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).