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

C25H30N8O — CID 18700905

IUPAC1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
SMILESCCCCCn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H30N8O/c1-3-5-7-15-33-23(27-25(30-33)22(34)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-26-17-21(20)24-28-31-32-29-24/h9-14,17H,3-8,15-16H2,1-2H3,(H,28,29,31,32)
InChIKeyCMUQBNXZMRIMRQ-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.67
Rot. Bonds12

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

1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one (PubChem CID 18700905) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
PubChem CID18700905
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
SMILESCCCCCn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H30N8O/c1-3-5-7-15-33-23(27-25(30-33)22(34)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-26-17-21(20)24-28-31-32-29-24/h9-14,17H,3-8,15-16H2,1-2H3,(H,28,29,31,32)
InChIKeyCMUQBNXZMRIMRQ-UHFFFAOYSA-N
XLogP4.67
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18701348
3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 18701260
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
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701404
4-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701336
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
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701407
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
4-[4-[(2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700837

Frequently Asked Questions

What is the IUPAC name of 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
The IUPAC name of 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one (CID 18700905) is 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
The canonical SMILES for 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one is CCCCCn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
The InChIKey is CMUQBNXZMRIMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-3-5-7-15-33-23(27-25(30-33)22(34)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-26-17-21(20)24-28-31-32-29-24/h9-14,17H,3-8,15-16H2,1-2H3,(H,28,29,31,32).
What are the key properties of 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one?
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one has a molecular weight of 458.57 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one is sourced from PubChem (CID 18700905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).