5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

C7H6BrN5S — CID 66320751

IUPAC5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCn1cnnc1Sc1ncncc1Br
InChIInChI=1S/C7H6BrN5S/c1-13-4-11-12-7(13)14-6-5(8)2-9-3-10-6/h2-4H,1H3
InChIKeyFTECNBGDGGHJSU-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.52
Rot. Bonds2

About 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (PubChem CID 66320751) has the molecular formula C7H6BrN5S and a molecular weight of 272.13 g/mol. Its IUPAC name is 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
PubChem CID66320751
Molecular FormulaC7H6BrN5S
Molecular Weight272.13 g/mol
Exact Mass270.95
IUPAC Name5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCn1cnnc1Sc1ncncc1Br
InChIInChI=1S/C7H6BrN5S/c1-13-4-11-12-7(13)14-6-5(8)2-9-3-10-6/h2-4H,1H3
InChIKeyFTECNBGDGGHJSU-UHFFFAOYSA-N
XLogP1.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The IUPAC name of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (CID 66320751) is 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.
What is the SMILES notation for 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The canonical SMILES for 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is Cn1cnnc1Sc1ncncc1Br.
What is the InChIKey of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The InChIKey is FTECNBGDGGHJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5S/c1-13-4-11-12-7(13)14-6-5(8)2-9-3-10-6/h2-4H,1H3.
What are the key properties of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine has a molecular weight of 272.13 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is sourced from PubChem (CID 66320751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).