7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H9BrN8S — CID 133464815

IUPAC7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(Sc2nnnn2-c2ccc(Br)cc2)n2ncnc2n1
InChIInChI=1S/C13H9BrN8S/c1-8-6-11(22-12(17-8)15-7-16-22)23-13-18-19-20-21(13)10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyJWQQWADZIXQYSY-UHFFFAOYSA-N
MW389.24 g/mol
LogP2.32
Rot. Bonds3

About 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 133464815) has the molecular formula C13H9BrN8S and a molecular weight of 389.24 g/mol. Its IUPAC name is 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID133464815
Molecular FormulaC13H9BrN8S
Molecular Weight389.24 g/mol
Exact Mass387.99
IUPAC Name7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(Sc2nnnn2-c2ccc(Br)cc2)n2ncnc2n1
InChIInChI=1S/C13H9BrN8S/c1-8-6-11(22-12(17-8)15-7-16-22)23-13-18-19-20-21(13)10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyJWQQWADZIXQYSY-UHFFFAOYSA-N
XLogP2.32
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-(1-cyclopentyltetrazol-5-yl)sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 9461574
4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol
CID 171344131
5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 94673326
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18708376
N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 133354402
7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133464852
6-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-chloropyridine-3-carbonitrile
CID 133464853
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine
CID 61370417
N-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]acetamide
CID 18191303
5-[(4-bromophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615935
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381
N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142369

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 133464815) is 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(Sc2nnnn2-c2ccc(Br)cc2)n2ncnc2n1.
What is the InChIKey of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JWQQWADZIXQYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN8S/c1-8-6-11(22-12(17-8)15-7-16-22)23-13-18-19-20-21(13)10-4-2-9(14)3-5-10/h2-7H,1H3.
What are the key properties of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 133464815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).