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

C28H30N8O — CID 14956761

IUPAC5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O/c1-4-5-14-26-31-36(25-13-9-8-12-24(25)34(2)3)28(37)35(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,29,30,32,33)
InChIKeyDNYAPNXIBFDABQ-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.34
Rot. Bonds9

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

5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956761) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID14956761
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O/c1-4-5-14-26-31-36(25-13-9-8-12-24(25)34(2)3)28(37)35(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,29,30,32,33)
InChIKeyDNYAPNXIBFDABQ-UHFFFAOYSA-N
XLogP4.34
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956761) is 5-butyl-2-[2-(dimethylamino)phenyl]-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-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is DNYAPNXIBFDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-4-5-14-26-31-36(25-13-9-8-12-24(25)34(2)3)28(37)35(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,29,30,32,33).
What are the key properties of 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 494.60 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(dimethylamino)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).