2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14N4S — CID 1482338

IUPAC2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1
InChIInChI=1S/C18H14N4S/c1-23-18-20-17-19-12-11-16(22(17)21-18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeySGVLHLJTBUQRCS-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.18
Rot. Bonds3

About 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1482338) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1482338
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1
InChIInChI=1S/C18H14N4S/c1-23-18-20-17-19-12-11-16(22(17)21-18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeySGVLHLJTBUQRCS-UHFFFAOYSA-N
XLogP4.18
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5329456
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CID 5329460
CID 5329460
CID 5329461
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CID 6539359
CID 6539359
CID 6539364
CID 6539364
CID 6539365
CID 6539365
CID 6539399
CID 6539399
CID 6539429
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CID 6539440
CID 6539440

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1482338) is 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1.
What is the InChIKey of 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SGVLHLJTBUQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-23-18-20-17-19-12-11-16(22(17)21-18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3.
What are the key properties of 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1482338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).