5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H13ClN4S — CID 3565022

IUPAC5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccsc1C1C=C(c2ccc(Cl)cc2)Nc2ncnn21
InChIInChI=1S/C16H13ClN4S/c1-10-6-7-22-15(10)14-8-13(11-2-4-12(17)5-3-11)20-16-18-9-19-21(14)16/h2-9,14H,1H3,(H,18,19,20)
InChIKeyPOSUJGRMEKCMJR-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.36
Rot. Bonds2

About 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3565022) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3565022
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccsc1C1C=C(c2ccc(Cl)cc2)Nc2ncnn21
InChIInChI=1S/C16H13ClN4S/c1-10-6-7-22-15(10)14-8-13(11-2-4-12(17)5-3-11)20-16-18-9-19-21(14)16/h2-9,14H,1H3,(H,18,19,20)
InChIKeyPOSUJGRMEKCMJR-UHFFFAOYSA-N
XLogP4.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3565022) is 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccsc1C1C=C(c2ccc(Cl)cc2)Nc2ncnn21.
What is the InChIKey of 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is POSUJGRMEKCMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S/c1-10-6-7-22-15(10)14-8-13(11-2-4-12(17)5-3-11)20-16-18-9-19-21(14)16/h2-9,14H,1H3,(H,18,19,20).
What are the key properties of 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 328.83 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3565022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).