(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C16H15F3N6OS — CID 1079604

IUPAC(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCN1CCN(C(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C16H15F3N6OS/c1-23-4-6-24(7-5-23)14(26)13-21-15-20-10(11-3-2-8-27-11)9-12(16(17,18)19)25(15)22-13/h2-3,8-9H,4-7H2,1H3
InChIKeyVCLDRNDMQRISDP-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.26
Rot. Bonds2

About (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1079604) has the molecular formula C16H15F3N6OS and a molecular weight of 396.40 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1079604
Molecular FormulaC16H15F3N6OS
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC Name(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCN1CCN(C(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C16H15F3N6OS/c1-23-4-6-24(7-5-23)14(26)13-21-15-20-10(11-3-2-8-27-11)9-12(16(17,18)19)25(15)22-13/h2-3,8-9H,4-7H2,1H3
InChIKeyVCLDRNDMQRISDP-UHFFFAOYSA-N
XLogP2.26
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1079604) is (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is CN1CCN(C(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is VCLDRNDMQRISDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6OS/c1-23-4-6-24(7-5-23)14(26)13-21-15-20-10(11-3-2-8-27-11)9-12(16(17,18)19)25(15)22-13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 396.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1079604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).