2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H16N4O3S — CID 71708725

IUPAC2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2ccnc3nc(-c4cccs4)nn23)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-13-9-11(10-14(24-2)16(13)25-3)12-6-7-19-18-20-17(21-22(12)18)15-5-4-8-26-15/h4-10H,1-3H3
InChIKeyPPDGCVHKVLIKGS-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.55
Rot. Bonds5

About 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 71708725) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID71708725
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2ccnc3nc(-c4cccs4)nn23)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-13-9-11(10-14(24-2)16(13)25-3)12-6-7-19-18-20-17(21-22(12)18)15-5-4-8-26-15/h4-10H,1-3H3
InChIKeyPPDGCVHKVLIKGS-UHFFFAOYSA-N
XLogP3.55
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 71708725) is 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(-c2ccnc3nc(-c4cccs4)nn23)cc(OC)c1OC.
What is the InChIKey of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PPDGCVHKVLIKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-23-13-9-11(10-14(24-2)16(13)25-3)12-6-7-19-18-20-17(21-22(12)18)15-5-4-8-26-15/h4-10H,1-3H3.
What are the key properties of 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 368.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71708725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).