4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol

C18H12N8OS — CID 171344131

IUPAC4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol
SMILESOc1ccc(-n2nnnc2Sc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C18H12N8OS/c27-14-8-6-13(7-9-14)25-18(22-23-24-25)28-16-10-15(12-4-2-1-3-5-12)21-17-19-11-20-26(16)17/h1-11,27H
InChIKeyCGOLWJKKILTXDK-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.62
Rot. Bonds4

About 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol

4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol (PubChem CID 171344131) has the molecular formula C18H12N8OS and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol
PubChem CID171344131
Molecular FormulaC18H12N8OS
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol
SMILESOc1ccc(-n2nnnc2Sc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C18H12N8OS/c27-14-8-6-13(7-9-14)25-18(22-23-24-25)28-16-10-15(12-4-2-1-3-5-12)21-17-19-11-20-26(16)17/h1-11,27H
InChIKeyCGOLWJKKILTXDK-UHFFFAOYSA-N
XLogP2.62
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol?
The IUPAC name of 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol (CID 171344131) is 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol?
The canonical SMILES for 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol is Oc1ccc(-n2nnnc2Sc2cc(-c3ccccc3)nc3ncnn23)cc1.
What is the InChIKey of 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol?
The InChIKey is CGOLWJKKILTXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N8OS/c27-14-8-6-13(7-9-14)25-18(22-23-24-25)28-16-10-15(12-4-2-1-3-5-12)21-17-19-11-20-26(16)17/h1-11,27H.
What are the key properties of 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol?
4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol has a molecular weight of 388.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]phenol is sourced from PubChem (CID 171344131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).