1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one

C21H22N8O — CID 19976407

IUPAC1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCCCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C21H22N8O/c1-3-7-19-23-21(18(30)4-2)26-29(19)13-15-11-10-14(12-22-15)16-8-5-6-9-17(16)20-24-27-28-25-20/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,24,25,27,28)
InChIKeyOFTAEQVVSWTVBO-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.11
Rot. Bonds8

About 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one

1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one (PubChem CID 19976407) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
PubChem CID19976407
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCCCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C21H22N8O/c1-3-7-19-23-21(18(30)4-2)26-29(19)13-15-11-10-14(12-22-15)16-8-5-6-9-17(16)20-24-27-28-25-20/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,24,25,27,28)
InChIKeyOFTAEQVVSWTVBO-UHFFFAOYSA-N
XLogP3.11
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 19976381
2-[(3-methyl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976717
2-[(3-phenyl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976675
2-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976270
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 18701154
2-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976567
2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976593
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 54405370
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
1-[5-pentyl-1-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976250

Frequently Asked Questions

What is the IUPAC name of 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The IUPAC name of 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one (CID 19976407) is 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one is CCCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.
What is the InChIKey of 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The InChIKey is OFTAEQVVSWTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-3-7-19-23-21(18(30)4-2)26-29(19)13-15-11-10-14(12-22-15)16-8-5-6-9-17(16)20-24-27-28-25-20/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,24,25,27,28).
What are the key properties of 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one has a molecular weight of 402.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one is sourced from PubChem (CID 19976407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).