2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C24H27N7O — CID 70201706

IUPAC2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESC=CCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O/c1-4-6-11-22-27-31(17(3)5-2)24(32)30(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h4,7-10,12-15,17H,1,5-6,11,16H2,2-3H3,(H,25,26,28,29)
InChIKeyXNBGKAQTHIVWAQ-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.03
Rot. Bonds9

About 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201706) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70201706
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESC=CCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7O/c1-4-6-11-22-27-31(17(3)5-2)24(32)30(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h4,7-10,12-15,17H,1,5-6,11,16H2,2-3H3,(H,25,26,28,29)
InChIKeyXNBGKAQTHIVWAQ-UHFFFAOYSA-N
XLogP4.03
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-but-3-enyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201792
2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199739
2-[4-[(1-butan-2-yl-3-but-3-enyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91331935
2-but-3-enyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201808
2-butan-2-yl-5-but-1-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200869
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-[(E)-but-2-enyl]-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201073
1-butan-2-yl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740663
1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741012
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201706) is 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is C=CCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is XNBGKAQTHIVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-4-6-11-22-27-31(17(3)5-2)24(32)30(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h4,7-10,12-15,17H,1,5-6,11,16H2,2-3H3,(H,25,26,28,29).
What are the key properties of 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 429.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).