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

C23H22N8S — CID 18958912

IUPAC5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCCCc1cc2nnc(SCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2c(C)n1
InChIInChI=1S/C23H22N8S/c1-3-6-18-13-21-25-28-23(31(21)15(2)24-18)32-14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-26-29-30-27-22/h4-5,7-13H,3,6,14H2,1-2H3,(H,26,27,29,30)
InChIKeyROHQNUKJTINWJJ-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.52
Rot. Bonds7

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

5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 18958912) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID18958912
Molecular FormulaC23H22N8S
Molecular Weight442.55 g/mol
Exact Mass442.17
IUPAC Name5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCCCc1cc2nnc(SCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2c(C)n1
InChIInChI=1S/C23H22N8S/c1-3-6-18-13-21-25-28-23(31(21)15(2)24-18)32-14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-26-29-30-27-22/h4-5,7-13H,3,6,14H2,1-2H3,(H,26,27,29,30)
InChIKeyROHQNUKJTINWJJ-UHFFFAOYSA-N
XLogP4.52
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 18958912) is 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine is CCCc1cc2nnc(SCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2c(C)n1.
What is the InChIKey of 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is ROHQNUKJTINWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8S/c1-3-6-18-13-21-25-28-23(31(21)15(2)24-18)32-14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-26-29-30-27-22/h4-5,7-13H,3,6,14H2,1-2H3,(H,26,27,29,30).
What are the key properties of 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 442.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 18958912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).