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

C16H13ClN4S — CID 4086052

IUPAC7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1cccs1)N2
InChIInChI=1S/C16H13ClN4S/c1-10-18-16-19-13(15-3-2-8-22-15)9-14(21(16)20-10)11-4-6-12(17)7-5-11/h2-9,14H,1H3,(H,18,19,20)
InChIKeyRQQWNHVHPGVCCI-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.36
Rot. Bonds2

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

7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4086052) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4086052
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1cccs1)N2
InChIInChI=1S/C16H13ClN4S/c1-10-18-16-19-13(15-3-2-8-22-15)9-14(21(16)20-10)11-4-6-12(17)7-5-11/h2-9,14H,1H3,(H,18,19,20)
InChIKeyRQQWNHVHPGVCCI-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 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4086052) is 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1cccs1)N2.
What is the InChIKey of 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RQQWNHVHPGVCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S/c1-10-18-16-19-13(15-3-2-8-22-15)9-14(21(16)20-10)11-4-6-12(17)7-5-11/h2-9,14H,1H3,(H,18,19,20).
What are the key properties of 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-2-methyl-5-thiophen-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 7-(4-chlorophenyl)-2-methyl-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4086052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).