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

C24H29N7O — CID 10113613

IUPAC5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H29N7O/c1-5-6-11-21-27-31(24(2,3)4)23(32)30(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22-25-28-29-26-22/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,25,26,28,29)
InChIKeyOAQWPJALNVUNJJ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.04
Rot. Bonds7

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

5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10113613) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID10113613
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H29N7O/c1-5-6-11-21-27-31(24(2,3)4)23(32)30(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22-25-28-29-26-22/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,25,26,28,29)
InChIKeyOAQWPJALNVUNJJ-UHFFFAOYSA-N
XLogP4.04
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10113613) is 5-butyl-2-tert-butyl-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-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OAQWPJALNVUNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-5-6-11-21-27-31(24(2,3)4)23(32)30(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22-25-28-29-26-22/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,25,26,28,29).
What are the key properties of 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 431.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10113613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).