7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione

C24H24N8S — CID 10027078

IUPAC7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
SMILESCCCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24N8S/c1-3-4-9-21-20(23-28-29-24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-30-31-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,29,33)(H,26,27,30,31)
InChIKeyAEPGYTQBSCNETR-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.88
Rot. Bonds7

About 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione

7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione (PubChem CID 10027078) has the molecular formula C24H24N8S and a molecular weight of 456.58 g/mol. Its IUPAC name is 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione.

Molecular Properties

Compound Name7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
PubChem CID10027078
Molecular FormulaC24H24N8S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
SMILESCCCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24N8S/c1-3-4-9-21-20(23-28-29-24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-30-31-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,29,33)(H,26,27,30,31)
InChIKeyAEPGYTQBSCNETR-UHFFFAOYSA-N
XLogP4.88
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione?
The IUPAC name of 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione (CID 10027078) is 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione.
What is the SMILES notation for 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione?
The canonical SMILES for 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione is CCCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione?
The InChIKey is AEPGYTQBSCNETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8S/c1-3-4-9-21-20(23-28-29-24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-30-31-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,29,33)(H,26,27,30,31).
What are the key properties of 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione?
7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione has a molecular weight of 456.58 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione is sourced from PubChem (CID 10027078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).