5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H13ClN4S2 — CID 5234926

IUPAC5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1ccc(C2C=C(c3ccc(Cl)s3)Nc3ncnn32)cc1
InChIInChI=1S/C16H13ClN4S2/c1-22-11-4-2-10(3-5-11)13-8-12(14-6-7-15(17)23-14)20-16-18-9-19-21(13)16/h2-9,13H,1H3,(H,18,19,20)
InChIKeyDIZRAKXRZJILME-UHFFFAOYSA-N
MW360.90 g/mol
LogP4.77
Rot. Bonds3

About 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5234926) has the molecular formula C16H13ClN4S2 and a molecular weight of 360.90 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5234926
Molecular FormulaC16H13ClN4S2
Molecular Weight360.90 g/mol
Exact Mass360.03
IUPAC Name5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1ccc(C2C=C(c3ccc(Cl)s3)Nc3ncnn32)cc1
InChIInChI=1S/C16H13ClN4S2/c1-22-11-4-2-10(3-5-11)13-8-12(14-6-7-15(17)23-14)20-16-18-9-19-21(13)16/h2-9,13H,1H3,(H,18,19,20)
InChIKeyDIZRAKXRZJILME-UHFFFAOYSA-N
XLogP4.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5234926) is 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1ccc(C2C=C(c3ccc(Cl)s3)Nc3ncnn32)cc1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DIZRAKXRZJILME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S2/c1-22-11-4-2-10(3-5-11)13-8-12(14-6-7-15(17)23-14)20-16-18-9-19-21(13)16/h2-9,13H,1H3,(H,18,19,20).
What are the key properties of 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 360.90 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5234926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).