5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one

C22H24ClN7O3 — CID 19781908

IUPAC5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCCCc1nn(CO)c(=O)n1Cc1ccc(OC(c2nn[nH]n2)c2ccccc2Cl)cc1
InChIInChI=1S/C22H24ClN7O3/c1-2-3-8-19-26-30(14-31)22(32)29(19)13-15-9-11-16(12-10-15)33-20(21-24-27-28-25-21)17-6-4-5-7-18(17)23/h4-7,9-12,20,31H,2-3,8,13-14H2,1H3,(H,24,25,27,28)
InChIKeyJASZAJQBSIUKRP-UHFFFAOYSA-N
MW469.93 g/mol
LogP2.72
Rot. Bonds10

About 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one

5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 19781908) has the molecular formula C22H24ClN7O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID19781908
Molecular FormulaC22H24ClN7O3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC Name5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCCCc1nn(CO)c(=O)n1Cc1ccc(OC(c2nn[nH]n2)c2ccccc2Cl)cc1
InChIInChI=1S/C22H24ClN7O3/c1-2-3-8-19-26-30(14-31)22(32)29(19)13-15-9-11-16(12-10-15)33-20(21-24-27-28-25-21)17-6-4-5-7-18(17)23/h4-7,9-12,20,31H,2-3,8,13-14H2,1H3,(H,24,25,27,28)
InChIKeyJASZAJQBSIUKRP-UHFFFAOYSA-N
XLogP2.72
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-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

2-butyl-6-methyl-3-[[4-[(2-methylphenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]pyrimidin-4-one
CID 19781924
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-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956762
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956802
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
5-pentyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10203051
3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate
CID 14956807
2-butyl-5-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757362
2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 15230389
2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid
CID 19781912

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one (CID 19781908) is 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one is CCCCc1nn(CO)c(=O)n1Cc1ccc(OC(c2nn[nH]n2)c2ccccc2Cl)cc1.
What is the InChIKey of 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is JASZAJQBSIUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c1-2-3-8-19-26-30(14-31)22(32)29(19)13-15-9-11-16(12-10-15)33-20(21-24-27-28-25-21)17-6-4-5-7-18(17)23/h4-7,9-12,20,31H,2-3,8,13-14H2,1H3,(H,24,25,27,28).
What are the key properties of 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one?
5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 469.93 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 19781908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).