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

C25H31N7O — CID 70201195

IUPAC5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C25H31N7O/c1-3-5-6-7-11-23-28-32(16-4-2)25(33)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(17-21)24-26-29-30-27-24/h8-10,12-15,17H,3-7,11,16,18H2,1-2H3,(H,26,27,29,30)
InChIKeyOGOHIDOZWNRQGD-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.47
Rot. Bonds11

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

5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201195) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70201195
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C25H31N7O/c1-3-5-6-7-11-23-28-32(16-4-2)25(33)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(17-21)24-26-29-30-27-24/h8-10,12-15,17H,3-7,11,16,18H2,1-2H3,(H,26,27,29,30)
InChIKeyOGOHIDOZWNRQGD-UHFFFAOYSA-N
XLogP4.47
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-butyl-5-but-2-ynyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200601
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201999
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
2-(2-cyclohexylethyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202044
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315
5-pentyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10203051
5-but-1-enyl-2-but-3-enyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199952
2-but-3-enyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201808
5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 20604667
5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956802

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201195) is 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OGOHIDOZWNRQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-3-5-6-7-11-23-28-32(16-4-2)25(33)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(17-21)24-26-29-30-27-24/h8-10,12-15,17H,3-7,11,16,18H2,1-2H3,(H,26,27,29,30).
What are the key properties of 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 445.57 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).