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

C23H22N8S — CID 10049001

IUPAC5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
SMILESCCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H22N8S/c1-3-6-20-19(22-27-28-23(32)31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-25-29-30-26-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,25,26,29,30)
InChIKeyREVZJURCOHMQRX-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.49
Rot. Bonds6

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

5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione (PubChem CID 10049001) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione.

Molecular Properties

Compound Name5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
PubChem CID10049001
Molecular FormulaC23H22N8S
Molecular Weight442.55 g/mol
Exact Mass442.17
IUPAC Name5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
SMILESCCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H22N8S/c1-3-6-20-19(22-27-28-23(32)31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-25-29-30-26-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,25,26,29,30)
InChIKeyREVZJURCOHMQRX-UHFFFAOYSA-N
XLogP4.49
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.49
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 5-methyl-7-propyl-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 5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione (CID 10049001) is 5-methyl-7-propyl-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 5-methyl-7-propyl-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 5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione is CCCc1nc(C)n2c(=S)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione?
The InChIKey is REVZJURCOHMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8S/c1-3-6-20-19(22-27-28-23(32)31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-25-29-30-26-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,25,26,29,30).
What are the key properties of 5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione?
5-methyl-7-propyl-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 442.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-propyl-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 10049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).