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

C25H22N8O — CID 19976381

IUPACphenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
SMILESCCCc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C25H22N8O/c1-2-8-22-27-25(23(34)17-9-4-3-5-10-17)30-33(22)16-19-14-13-18(15-26-19)20-11-6-7-12-21(20)24-28-31-32-29-24/h3-7,9-15H,2,8,16H2,1H3,(H,28,29,31,32)
InChIKeyXVAWMQSCZMJTTL-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.75
Rot. Bonds8

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

phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone (PubChem CID 19976381) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
PubChem CID19976381
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Namephenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
SMILESCCCc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C25H22N8O/c1-2-8-22-27-25(23(34)17-9-4-3-5-10-17)30-33(22)16-19-14-13-18(15-26-19)20-11-6-7-12-21(20)24-28-31-32-29-24/h3-7,9-15H,2,8,16H2,1H3,(H,28,29,31,32)
InChIKeyXVAWMQSCZMJTTL-UHFFFAOYSA-N
XLogP3.75
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[(3-phenyl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976675
2-[(3-methyl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976717
2-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976270
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
[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 19903689
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-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
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-benzyl-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 18384220

Frequently Asked Questions

What is the IUPAC name of phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone?
The IUPAC name of phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone (CID 19976381) is phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone is CCCc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.
What is the InChIKey of phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone?
The InChIKey is XVAWMQSCZMJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-2-8-22-27-25(23(34)17-9-4-3-5-10-17)30-33(22)16-19-14-13-18(15-26-19)20-11-6-7-12-21(20)24-28-31-32-29-24/h3-7,9-15H,2,8,16H2,1H3,(H,28,29,31,32).
What are the key properties of phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone?
phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone has a molecular weight of 450.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 19976381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).