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

C22H25N7O — CID 10222835

IUPAC5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H25N7O/c1-3-5-10-20-25-29(4-2)22(30)28(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21-23-26-27-24-21/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,26,27)
InChIKeyKMYAXZQKKMWCBH-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.30
Rot. Bonds8

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

5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10222835) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID10222835
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H25N7O/c1-3-5-10-20-25-29(4-2)22(30)28(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21-23-26-27-24-21/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,26,27)
InChIKeyKMYAXZQKKMWCBH-UHFFFAOYSA-N
XLogP3.30
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10222835) is 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is KMYAXZQKKMWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-5-10-20-25-29(4-2)22(30)28(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21-23-26-27-24-21/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,26,27).
What are the key properties of 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 403.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10222835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).